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

C31H26F4N4O3 — CID 118390553

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

5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390553) has the molecular formula C31H26F4N4O3 and a molecular weight of 578.57 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390553
• Molecular Formula: C31H26F4N4O3
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.19
• IUPAC Name: 5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(C#N)CCC4)c3)cc12
• InChI: InChI=1S/C31H26F4N4O3/c1-17-4-6-18(7-5-17)26-25(28(41)37-2)22-15-20(24(38-29(22)42-26)10-13-31(33,34)35)19-8-9-23(32)21(14-19)27(40)39-30(16-36)11-3-12-30/h4-9,14-15H,3,10-13H2,1-2H3,(H,37,41)(H,39,40)
• InChIKey: RWDWKOOUGKUHNI-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118390553) is 5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(C#N)CCC4)c3)cc12.

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

The InChIKey is RWDWKOOUGKUHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N4O3/c1-17-4-6-18(7-5-17)26-25(28(41)37-2)22-15-20(24(38-29(22)42-26)10-13-31(33,34)35)19-8-9-23(32)21(14-19)27(40)39-30(16-36)11-3-12-30/h4-9,14-15H,3,10-13H2,1-2H3,(H,37,41)(H,39,40).

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

5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).