AI3-29681
TL;DR: AI3-29681 (CAS 77005-98-2) is a chemical compound with molecular formula C20H13Cl2F2N3O3 and molecular weight 451.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[[6-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
Also Known As: AI3-29681, Benzamide, N-(((6-((2,4-dichlorophenyl)methoxy)-3-pyridinyl)amino)carbonyl)-2,6-difluoro-, N-({6-[(2,4-Dichlorophenyl)methoxy]pyridin-3-yl}carbamoyl)-2,6-difluorobenzamide, N-[[6-[(2,4-dichlorophenyl)methoxy]pyridin-3-yl]carbamoyl]-2,6-difluorobenzamide
| Molecular Formula | C20H13Cl2F2N3O3 |
|---|---|
| Molecular Weight | 451.03 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 80.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 451.0302 |
| Heavy Atoms | 30 |
| Complexity | 594.0 |
Chemical Identifiers
| CAS Number | 77005-98-2 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CN=C(C=C2)OCC3=C(C=C(C=C3)Cl)Cl)F |
| InChIKey | VPERQSXLNGJBGA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
AI3-29681 (CAS 77005-98-2), with molecular formula C20H13Cl2F2N3O3 and molecular weight 451.03 g/mol. IUPAC: N-[[6-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide.
Chemical Property Profile of AI3-29681
Property Insights of AI3-29681
The XLogP value of 5.1 indicates that AI3-29681 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.3 Ų falls within the moderate polarity range, balancing permeability and solubility for AI3-29681. Following Lipinski's Rule of Five, AI3-29681 has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of AI3-29681?
The CAS number of AI3-29681 is 77005-98-2.
What is the molecular formula of AI3-29681?
The molecular formula of AI3-29681 is C20H13Cl2F2N3O3.
What is the molecular weight of AI3-29681?
The molecular weight of AI3-29681 is 451.03 g/mol.
Where can I buy AI3-29681?
You can request a quote for AI3-29681 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AI3-29681?
Yes, KEHONG BIO provides custom synthesis services for AI3-29681 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.