N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide

C31H27BrClF3N4O4 — CID 164911167

About N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide

N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide (PubChem CID 164911167) has the molecular formula C31H27BrClF3N4O4 and a molecular weight of 691.93 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide
• PubChem CID: 164911167
• Molecular Formula: C31H27BrClF3N4O4
• Molecular Weight: 691.93 g/mol
• Exact Mass: 690.09
• IUPAC Name: N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)N)C2(F)CC2)cc2cc(Br)c(C)nc12
• InChI: InChI=1S/C31H27BrClF3N4O4/c1-14-19(32)7-15-6-16(8-23(43-3)25(15)39-14)28(41)38-12-31(42,30(36)4-5-30)24-10-18-27(44-13-29(18,2)37)26(40-24)17-9-20(33)22(35)11-21(17)34/h6-11,42H,4-5,12-13,37H2,1-3H3,(H,38,41)/t29-,31-/m0/s1
• InChIKey: JZIVTFSXDOMRNQ-SMCANUKXSA-N
• XLogP: 5.99
• TPSA: 119.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.93
LogP ≤ 5	5.99
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 N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide?

The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide (CID 164911167) is N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide.

What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide?

The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)N)C2(F)CC2)cc2cc(Br)c(C)nc12.

What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide?

The InChIKey is JZIVTFSXDOMRNQ-SMCANUKXSA-N. The full InChI is InChI=1S/C31H27BrClF3N4O4/c1-14-19(32)7-15-6-16(8-23(43-3)25(15)39-14)28(41)38-12-31(42,30(36)4-5-30)24-10-18-27(44-13-29(18,2)37)26(40-24)17-9-20(33)22(35)11-21(17)34/h6-11,42H,4-5,12-13,37H2,1-3H3,(H,38,41)/t29-,31-/m0/s1.

What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide?

N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide has a molecular weight of 691.93 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-(1-fluorocyclopropyl)-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide is sourced from PubChem (CID 164911167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).