1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H16F5N7O — CID 142129946

About 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 142129946) has the molecular formula C23H16F5N7O and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 142129946
• Molecular Formula: C23H16F5N7O
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.13
• IUPAC Name: 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(C#N)c2)c(F)c1
• InChI: InChI=1S/C23H16F5N7O/c1-30-12-21-31-6-7-34(21)14-3-5-18(17(25)9-14)32-22(36)19-10-20(23(26,27)28)33-35(19)15-2-4-16(24)13(8-15)11-29/h2-10,30H,12H2,1H3,(H,32,36)
• InChIKey: JLNMPJISAKYHFD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 100.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 142129946) is 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(C#N)c2)c(F)c1.

What is the InChIKey of 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is JLNMPJISAKYHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N7O/c1-30-12-21-31-6-7-34(21)14-3-5-18(17(25)9-14)32-22(36)19-10-20(23(26,27)28)33-35(19)15-2-4-16(24)13(8-15)11-29/h2-10,30H,12H2,1H3,(H,32,36).

What are the key properties of 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 501.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyano-4-fluorophenyl)-N-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 142129946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).