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

C26H20ClF4N3O3 — CID 118896101

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

6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 118896101) has the molecular formula C26H20ClF4N3O3 and a molecular weight of 533.91 g/mol. Its IUPAC name is 6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118896101
• Molecular Formula: C26H20ClF4N3O3
• Molecular Weight: 533.91 g/mol
• Exact Mass: 533.11
• IUPAC Name: 6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]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)NC(CF)(CF)CF)c3)cc12
• InChI: InChI=1S/C26H20ClF4N3O3/c1-32-24(36)20-19-10-18(22(27)33-25(19)37-21(20)14-5-7-17(31)8-6-14)15-3-2-4-16(9-15)23(35)34-26(11-28,12-29)13-30/h2-10H,11-13H2,1H3,(H,32,36)(H,34,35)
• InChIKey: XBAYHUDRXCVQHI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.91
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 118896101) is 6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

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

The canonical SMILES for 6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]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)NC(CF)(CF)CF)c3)cc12.

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

The InChIKey is XBAYHUDRXCVQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O3/c1-32-24(36)20-19-10-18(22(27)33-25(19)37-21(20)14-5-7-17(31)8-6-14)15-3-2-4-16(9-15)23(35)34-26(11-28,12-29)13-30/h2-10H,11-13H2,1H3,(H,32,36)(H,34,35).

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

6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 533.91 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118896101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).