(3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C33H29BrClFN4O5 — CID 169241382

About (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 169241382) has the molecular formula C33H29BrClFN4O5 and a molecular weight of 695.97 g/mol. Its IUPAC name is (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 169241382
• Molecular Formula: C33H29BrClFN4O5
• Molecular Weight: 695.97 g/mol
• Exact Mass: 694.10
• IUPAC Name: (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](C=O)(c2cc3c(c(-c4cccc(Br)c4F)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cc(Cl)c(C)nc12
• InChI: InChI=1S/C33H29BrClFN4O5/c1-16-23(35)10-17-9-18(11-24(44-3)27(17)39-16)30(42)38-13-33(14-41,19-7-8-19)25-12-21-29(45-15-32(21,2)31(37)43)28(40-25)20-5-4-6-22(34)26(20)36/h4-6,9-12,14,19H,7-8,13,15H2,1-3H3,(H2,37,43)(H,38,42)/t32-,33+/m0/s1
• InChIKey: FTSCVYYDEXORCP-JHOUSYSJSA-N
• XLogP: 5.58
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.97
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 169241382) is (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](C=O)(c2cc3c(c(-c4cccc(Br)c4F)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cc(Cl)c(C)nc12.

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

The InChIKey is FTSCVYYDEXORCP-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H29BrClFN4O5/c1-16-23(35)10-17-9-18(11-24(44-3)27(17)39-16)30(42)38-13-33(14-41,19-7-8-19)25-12-21-29(45-15-32(21,2)31(37)43)28(40-25)20-5-4-6-22(34)26(20)36/h4-6,9-12,14,19H,7-8,13,15H2,1-3H3,(H2,37,43)(H,38,42)/t32-,33+/m0/s1.

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

(3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 695.97 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(3-bromo-2-fluorophenyl)-5-[(2S)-1-[(3-chloro-8-methoxy-2-methylquinoline-6-carbonyl)amino]-2-cyclopropyl-3-oxopropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 169241382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).