1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C25H24F4N6O2 — CID 71537649

About 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537649) has the molecular formula C25H24F4N6O2 and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
• PubChem CID: 71537649
• Molecular Formula: C25H24F4N6O2
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
• SMILES: N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(C(O)C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C25H24F4N6O2/c26-17-3-5-18(6-4-17)32-23-20(22(31)37)15-35(33-23)24(9-12-30)10-13-34(14-11-24)19-7-1-16(2-8-19)21(36)25(27,28)29/h1-8,15,21,36H,9-11,13-14H2,(H2,31,37)(H,32,33)
• InChIKey: KFIFCEDGVWSZFG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 120.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The IUPAC name of 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537649) is 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The canonical SMILES for 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(C(O)C(F)(F)F)cc2)CC1.

What is the InChIKey of 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The InChIKey is KFIFCEDGVWSZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O2/c26-17-3-5-18(6-4-17)32-23-20(22(31)37)15-35(33-23)24(9-12-30)10-13-34(14-11-24)19-7-1-16(2-8-19)21(36)25(27,28)29/h1-8,15,21,36H,9-11,13-14H2,(H2,31,37)(H,32,33).

What are the key properties of 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).