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

C31H27F3N4O4 — CID 118390579

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

5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390579) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390579
• Molecular Formula: C31H27F3N4O4
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.20
• IUPAC Name: 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-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(OC)c(C(=O)NC4(C#N)CC4)c3)cc12
• InChI: InChI=1S/C31H27F3N4O4/c1-17-4-6-18(7-5-17)26-25(28(40)36-2)22-15-20(23(37-29(22)42-26)10-11-31(32,33)34)19-8-9-24(41-3)21(14-19)27(39)38-30(16-35)12-13-30/h4-9,14-15H,10-13H2,1-3H3,(H,36,40)(H,38,39)
• InChIKey: KOERVOGYGIUSRT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 117.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118390579) is 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-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-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-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(OC)c(C(=O)NC4(C#N)CC4)c3)cc12.

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

The InChIKey is KOERVOGYGIUSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O4/c1-17-4-6-18(7-5-17)26-25(28(40)36-2)22-15-20(23(37-29(22)42-26)10-11-31(32,33)34)19-8-9-24(41-3)21(14-19)27(39)38-30(16-35)12-13-30/h4-9,14-15H,10-13H2,1-3H3,(H,36,40)(H,38,39).

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

5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 576.58 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).