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

C32H28F3N3O3 — CID 160618614

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

5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 160618614) has the molecular formula C32H28F3N3O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is 5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 160618614
• Molecular Formula: C32H28F3N3O3
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.21
• IUPAC Name: 5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-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(-c3cccc(C(=O)CC4(C#N)CCC4)c3)cc12
• InChI: InChI=1S/C32H28F3N3O3/c1-19-7-9-20(10-8-19)28-27(29(40)37-2)24-16-23(25(38-30(24)41-28)11-14-32(33,34)35)21-5-3-6-22(15-21)26(39)17-31(18-36)12-4-13-31/h3,5-10,15-16H,4,11-14,17H2,1-2H3,(H,37,40)
• InChIKey: FLXBOTPKLDGNSP-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 95.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 160618614) is 5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-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-[2-(1-cyanocyclobutyl)acetyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-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(-c3cccc(C(=O)CC4(C#N)CCC4)c3)cc12.

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

The InChIKey is FLXBOTPKLDGNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O3/c1-19-7-9-20(10-8-19)28-27(29(40)37-2)24-16-23(25(38-30(24)41-28)11-14-32(33,34)35)21-5-3-6-22(15-21)26(39)17-31(18-36)12-4-13-31/h3,5-10,15-16H,4,11-14,17H2,1-2H3,(H,37,40).

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

5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(1-cyanocyclobutyl)acetyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 160618614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).