1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C26H26FN7O — CID 89473409

IUPAC1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H26FN7O/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)16-21-15-18-3-1-2-4-23(18)30-21/h1-8,15,17,30H,9-11,13-14,16H2,(H2,29,35)(H,31,32)
InChIKeyUMXFNDXHQBEXBM-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.25
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89473409) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89473409
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H26FN7O/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)16-21-15-18-3-1-2-4-23(18)30-21/h1-8,15,17,30H,9-11,13-14,16H2,(H2,29,35)(H,31,32)
InChIKeyUMXFNDXHQBEXBM-UHFFFAOYSA-N
XLogP4.25
TPSA115.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89473409) is 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is UMXFNDXHQBEXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/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)16-21-15-18-3-1-2-4-23(18)30-21/h1-8,15,17,30H,9-11,13-14,16H2,(H2,29,35)(H,31,32).
What are the key properties of 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89473409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).