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

C31H27F4N5O3 — CID 118390557

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

5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390557) has the molecular formula C31H27F4N5O3 and a molecular weight of 593.58 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390557
• Molecular Formula: C31H27F4N5O3
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.21
• IUPAC Name: 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(C#N)CCCC4)c3)cc12
• InChI: InChI=1S/C31H27F4N5O3/c1-17-5-7-18(8-6-17)25-24(28(42)37-2)22-14-20(26(39-29(22)43-25)38-16-31(33,34)35)19-9-10-23(32)21(13-19)27(41)40-30(15-36)11-3-4-12-30/h5-10,13-14H,3-4,11-12,16H2,1-2H3,(H,37,42)(H,38,39)(H,40,41)
• InChIKey: YTFZLJPUDXEUFT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 120.05 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	593.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390557) is 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(C#N)CCCC4)c3)cc12.

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

The InChIKey is YTFZLJPUDXEUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O3/c1-17-5-7-18(8-6-17)25-24(28(42)37-2)22-14-20(26(39-29(22)43-25)38-16-31(33,34)35)19-9-10-23(32)21(13-19)27(41)40-30(15-36)11-3-4-12-30/h5-10,13-14H,3-4,11-12,16H2,1-2H3,(H,37,42)(H,38,39)(H,40,41).

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

5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 593.58 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).