(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C35H29ClF2N4O5 — CID 170406545

About (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170406545) has the molecular formula C35H29ClF2N4O5 and a molecular weight of 659.09 g/mol. Its IUPAC name is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 170406545
• Molecular Formula: C35H29ClF2N4O5
• Molecular Weight: 659.09 g/mol
• Exact Mass: 658.18
• IUPAC Name: (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)cc2cc(C)cnc12
• InChI: InChI=1S/C35H29ClF2N4O5/c1-18-9-19-10-20(11-27(46-3)29(19)40-15-18)32(43)41-16-35(45,21-7-5-4-6-8-21)28-13-23-31(47-17-34(23,2)33(39)44)30(42-28)22-12-24(36)26(38)14-25(22)37/h4-15,45H,16-17H2,1-3H3,(H2,39,44)(H,41,43)/t34-,35+/m0/s1
• InChIKey: RMAOIOIVYJPCSM-OIDHKYIRSA-N
• XLogP: 5.35
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.09
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170406545) is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)cc2cc(C)cnc12.

What is the InChIKey of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is RMAOIOIVYJPCSM-OIDHKYIRSA-N. The full InChI is InChI=1S/C35H29ClF2N4O5/c1-18-9-19-10-20(11-27(46-3)29(19)40-15-18)32(43)41-16-35(45,21-7-5-4-6-8-21)28-13-23-31(47-17-34(23,2)33(39)44)30(42-28)22-12-24(36)26(38)14-25(22)37/h4-15,45H,16-17H2,1-3H3,(H2,39,44)(H,41,43)/t34-,35+/m0/s1.

What are the key properties of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 659.09 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(1S)-1-hydroxy-2-[(8-methoxy-3-methylquinoline-6-carbonyl)amino]-1-phenylethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170406545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).