6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

C28H22ClFN4O3 — CID 118391949

About 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 118391949) has the molecular formula C28H22ClFN4O3 and a molecular weight of 516.96 g/mol. Its IUPAC name is 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118391949
• Molecular Formula: C28H22ClFN4O3
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.14
• IUPAC Name: 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(Cl)c(-c3cccc(C(=O)NC4(C#N)CCCC4)c3)cc12
• InChI: InChI=1S/C28H22ClFN4O3/c1-32-26(36)22-21-14-20(24(29)33-27(21)37-23(22)16-7-9-19(30)10-8-16)17-5-4-6-18(13-17)25(35)34-28(15-31)11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H,32,36)(H,34,35)
• InChIKey: SLRVJAMGVFJQBW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 118391949) is 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(Cl)c(-c3cccc(C(=O)NC4(C#N)CCCC4)c3)cc12.

What is the InChIKey of 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The InChIKey is SLRVJAMGVFJQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O3/c1-32-26(36)22-21-14-20(24(29)33-27(21)37-23(22)16-7-9-19(30)10-8-16)17-5-4-6-18(13-17)25(35)34-28(15-31)11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H,32,36)(H,34,35).

What are the key properties of 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 516.96 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118391949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).