5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C31H26Cl3FN4O4 — CID 169241072

About 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 169241072) has the molecular formula C31H26Cl3FN4O4 and a molecular weight of 643.93 g/mol. Its IUPAC name is 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 169241072
• Molecular Formula: C31H26Cl3FN4O4
• Molecular Weight: 643.93 g/mol
• Exact Mass: 642.10
• IUPAC Name: 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: Cc1cnc2c(Cl)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5cc(Cl)c(F)c(Cl)c5)n3)OCC4(C)C(N)=O)C3CC3)cc2c1
• InChI: InChI=1S/C31H26Cl3FN4O4/c1-14-5-15-6-17(9-22(34)25(15)37-11-14)28(40)38-12-31(42,18-3-4-18)23-10-19-27(43-13-30(19,2)29(36)41)26(39-23)16-7-20(32)24(35)21(33)8-16/h5-11,18,42H,3-4,12-13H2,1-2H3,(H2,36,41)(H,38,40)/t30?,31-/m1/s1
• InChIKey: QFGSVKBFWDMKEZ-NLIBRCFJSA-N
• XLogP: 5.87
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.93
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 169241072) is 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is Cc1cnc2c(Cl)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5cc(Cl)c(F)c(Cl)c5)n3)OCC4(C)C(N)=O)C3CC3)cc2c1.

What is the InChIKey of 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is QFGSVKBFWDMKEZ-NLIBRCFJSA-N. The full InChI is InChI=1S/C31H26Cl3FN4O4/c1-14-5-15-6-17(9-22(34)25(15)37-11-14)28(40)38-12-31(42,18-3-4-18)23-10-19-27(43-13-30(19,2)29(36)41)26(39-23)16-7-20(32)24(35)21(33)8-16/h5-11,18,42H,3-4,12-13H2,1-2H3,(H2,36,41)(H,38,40)/t30?,31-/m1/s1.

What are the key properties of 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 643.93 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-2-[(8-chloro-3-methylquinoline-6-carbonyl)amino]-1-cyclopropyl-1-hydroxyethyl]-7-(3,5-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 169241072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).