5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C29H27F4N5O3 — CID 162570590

About 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 162570590) has the molecular formula C29H27F4N5O3 and a molecular weight of 569.56 g/mol. Its IUPAC name is 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 162570590
• Molecular Formula: C29H27F4N5O3
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.21
• IUPAC Name: 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(N)CCCC4)c3)cc12
• InChI: InChI=1S/C29H27F4N5O3/c1-35-26(40)22-21-14-20(17-5-4-6-18(13-17)25(39)38-28(34)11-2-3-12-28)24(36-15-29(31,32)33)37-27(21)41-23(22)16-7-9-19(30)10-8-16/h4-10,13-14H,2-3,11-12,15,34H2,1H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: PTQWZUADFHEZJQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 122.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 162570590) is 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

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

What is the InChIKey of 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is PTQWZUADFHEZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O3/c1-35-26(40)22-21-14-20(17-5-4-6-18(13-17)25(39)38-28(34)11-2-3-12-28)24(36-15-29(31,32)33)37-27(21)41-23(22)16-7-9-19(30)10-8-16/h4-10,13-14H,2-3,11-12,15,34H2,1H3,(H,35,40)(H,36,37)(H,38,39).

What are the key properties of 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 569.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-aminocyclopentyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 162570590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).