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

C36H29ClF2N4O5 — CID 169233907

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

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 169233907) has the molecular formula C36H29ClF2N4O5 and a molecular weight of 671.10 g/mol. Its IUPAC name is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 169233907
• Molecular Formula: C36H29ClF2N4O5
• Molecular Weight: 671.10 g/mol
• Exact Mass: 670.18
• IUPAC Name: (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@@](C=O)(c2ccccc2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)cc2ccc(C)nc12
• InChI: InChI=1S/C36H29ClF2N4O5/c1-19-9-10-20-11-21(12-28(47-3)30(20)42-19)33(45)41-16-36(17-44,22-7-5-4-6-8-22)29-14-24-32(48-18-35(24,2)34(40)46)31(43-29)23-13-25(37)27(39)15-26(23)38/h4-15,17H,16,18H2,1-3H3,(H2,40,46)(H,41,45)/t35-,36+/m0/s1
• InChIKey: GERLTWLPGZSRFH-MPQUPPDSSA-N
• XLogP: 5.60
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.10
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 169233907) is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@@](C=O)(c2ccccc2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)cc2ccc(C)nc12.

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

The InChIKey is GERLTWLPGZSRFH-MPQUPPDSSA-N. The full InChI is InChI=1S/C36H29ClF2N4O5/c1-19-9-10-20-11-21(12-28(47-3)30(20)42-19)33(45)41-16-36(17-44,22-7-5-4-6-8-22)29-14-24-32(48-18-35(24,2)34(40)46)31(43-29)23-13-25(37)27(39)15-26(23)38/h4-15,17H,16,18H2,1-3H3,(H2,40,46)(H,41,45)/t35-,36+/m0/s1.

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

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 671.10 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 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-[(2S)-1-[(8-methoxy-2-methylquinoline-6-carbonyl)amino]-3-oxo-2-phenylpropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 169233907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).