5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C30H26F5N5O3 — CID 118390614

About 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390614) has the molecular formula C30H26F5N5O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390614
• Molecular Formula: C30H26F5N5O3
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.20
• IUPAC Name: 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC(C)(C#N)C(C)C)c3)cc12
• InChI: InChI=1S/C30H26F5N5O3/c1-15(2)29(3,13-36)40-26(41)20-11-17(7-10-22(20)32)19-12-21-23(27(42)37-4)24(16-5-8-18(31)9-6-16)43-28(21)39-25(19)38-14-30(33,34)35/h5-12,15H,14H2,1-4H3,(H,37,42)(H,38,39)(H,40,41)
• InChIKey: ZYJHZTQBJWMCRH-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390614) is 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC(C)(C#N)C(C)C)c3)cc12.

What is the InChIKey of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is ZYJHZTQBJWMCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O3/c1-15(2)29(3,13-36)40-26(41)20-11-17(7-10-22(20)32)19-12-21-23(27(42)37-4)24(16-5-8-18(31)9-6-16)43-28(21)39-25(19)38-14-30(33,34)35/h5-12,15H,14H2,1-4H3,(H,37,42)(H,38,39)(H,40,41).

What are the key properties of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 599.56 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).