3H-961
TL;DR: 3H-961 (CAS 338410-30-3) is a chemical compound with molecular formula C20H20ClF3N4O5 and molecular weight 488.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5',5'-dimethylspiro[3a,6a-dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-3,2'-cyclohexane]-1',3',4,6-tetrone
Also Known As: 3H-961, 5'-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4,4-dimethyl-hexahydrospiro[cyclohexane-1,3'-pyrrolo[3,4-d][1,2]oxazole]-2,4',6,6'-tetrone, 5-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-5',5'-dimethylspiro[3a,6a-dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-3,2'-cyclohexane]-1',3',4,6-tetrone, 5-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-3,3-spiro-2-(5,5-dimethyl cyclohexane-1,3-dionyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6-(3H,5H-dione
| Molecular Formula | C20H20ClF3N4O5 |
|---|---|
| Molecular Weight | 488.11 g/mol |
| LogP | 1.7511 |
| Topological Polar Surface Area | 117.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 488.10742 |
| Heavy Atoms | 33 |
| Complexity | 1040.6261 |
Chemical Identifiers
| CAS Number | 338410-30-3 |
|---|---|
| SMILES | CC1(CC(=O)C2(C3C(C(=O)N(C3=O)CCNC4=C(C=C(C=N4)C(F)(F)F)Cl)ON2)C(=O)C1)C |
Product Overview
3H-961 (CAS 338410-30-3), with molecular formula C20H20ClF3N4O5 and molecular weight 488.11 g/mol. IUPAC: 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5',5'-dimethylspiro[3a,6a-dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-3,2'-cyclohexane]-1',3',4,6-tetrone.
Chemical Property Profile of 3H-961
Property Insights of 3H-961
The XLogP value of 1.7511 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3H-961. The TPSA of 117.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 3H-961. Following Lipinski's Rule of Five, 3H-961 has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3H-961?
The CAS number of 3H-961 is 338410-30-3.
What is the molecular formula of 3H-961?
The molecular formula of 3H-961 is C20H20ClF3N4O5.
What is the molecular weight of 3H-961?
The molecular weight of 3H-961 is 488.11 g/mol.
Where can I buy 3H-961?
You can request a quote for 3H-961 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3H-961?
Yes, KEHONG BIO provides custom synthesis services for 3H-961 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.