5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide

C29H25F3N4O4 — CID 118390575

About 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide

5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390575) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390575
• Molecular Formula: C29H25F3N4O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.18
• IUPAC Name: 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(OCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C#N)c3)cc12
• InChI: InChI=1S/C29H25F3N4O4/c1-16-8-10-17(11-9-16)23-22(25(38)34-4)21-13-20(26(35-27(21)40-23)39-15-29(30,31)32)18-6-5-7-19(12-18)24(37)36-28(2,3)14-33/h5-13H,15H2,1-4H3,(H,34,38)(H,36,37)
• InChIKey: IMRNIINQZAIWJK-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 117.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide (CID 118390575) is 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(OCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C#N)c3)cc12.

What is the InChIKey of 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is IMRNIINQZAIWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-16-8-10-17(11-9-16)23-22(25(38)34-4)21-13-20(26(35-27(21)40-23)39-15-29(30,31)32)18-6-5-7-19(12-18)24(37)36-28(2,3)14-33/h5-13H,15H2,1-4H3,(H,34,38)(H,36,37).

What are the key properties of 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide?

5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-cyanopropan-2-ylcarbamoyl)phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).