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

C29H25F4N5O3 — CID 118390554

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

5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390554) has the molecular formula C29H25F4N5O3 and a molecular weight of 567.54 g/mol. Its IUPAC name is 5-[3-(2-cyanopropan-2-ylcarbamoyl)-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-(2-cyanopropan-2-ylcarbamoyl)-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390554
• Molecular Formula: C29H25F4N5O3
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.19
• IUPAC Name: 5-[3-(2-cyanopropan-2-ylcarbamoyl)-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)NC(C)(C)C#N)c3)cc12
• InChI: InChI=1S/C29H25F4N5O3/c1-15-5-7-16(8-6-15)23-22(26(40)35-4)20-12-18(24(37-27(20)41-23)36-14-29(31,32)33)17-9-10-21(30)19(11-17)25(39)38-28(2,3)13-34/h5-12H,14H2,1-4H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: KPKNAPQLPBRUHS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-cyanopropan-2-ylcarbamoyl)-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-(2-cyanopropan-2-ylcarbamoyl)-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390554) is 5-[3-(2-cyanopropan-2-ylcarbamoyl)-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-(2-cyanopropan-2-ylcarbamoyl)-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-(2-cyanopropan-2-ylcarbamoyl)-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)NC(C)(C)C#N)c3)cc12.

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

The InChIKey is KPKNAPQLPBRUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N5O3/c1-15-5-7-16(8-6-15)23-22(26(40)35-4)20-12-18(24(37-27(20)41-23)36-14-29(31,32)33)17-9-10-21(30)19(11-17)25(39)38-28(2,3)13-34/h5-12H,14H2,1-4H3,(H,35,40)(H,36,37)(H,38,39).

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

5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).