1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C26H24FN7O — CID 71537363

About 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537363) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
• PubChem CID: 71537363
• Molecular Formula: C26H24FN7O
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.20
• IUPAC Name: 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
• SMILES: N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc3ccccc23)CC1
• InChI: InChI=1S/C26H24FN7O/c27-19-5-7-20(8-6-19)31-25-22(24(29)35)17-34(32-25)26(9-12-28)10-13-33(14-11-26)23-16-30-15-18-3-1-2-4-21(18)23/h1-8,15-17H,9-11,13-14H2,(H2,29,35)(H,31,32)
• InChIKey: UEGBPUGZEWDUFM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 112.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The IUPAC name of 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537363) is 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The canonical SMILES for 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc3ccccc23)CC1.

What is the InChIKey of 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The InChIKey is UEGBPUGZEWDUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c27-19-5-7-20(8-6-19)31-25-22(24(29)35)17-34(32-25)26(9-12-28)10-13-33(14-11-26)23-16-30-15-18-3-1-2-4-21(18)23/h1-8,15-17H,9-11,13-14H2,(H2,29,35)(H,31,32).

What are the key properties of 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).