1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H24FN7O — CID 71534528

IUPAC1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1ccnc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H24FN7O/c1-16-6-11-27-20(14-16)30-12-8-23(7-10-25,9-13-30)31-15-19(21(26)32)22(29-31)28-18-4-2-17(24)3-5-18/h2-6,11,14-15H,7-9,12-13H2,1H3,(H2,26,32)(H,28,29)
InChIKeyITNNCXFQPDMTPU-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.48
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71534528) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71534528
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1ccnc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H24FN7O/c1-16-6-11-27-20(14-16)30-12-8-23(7-10-25,9-13-30)31-15-19(21(26)32)22(29-31)28-18-4-2-17(24)3-5-18/h2-6,11,14-15H,7-9,12-13H2,1H3,(H2,26,32)(H,28,29)
InChIKeyITNNCXFQPDMTPU-UHFFFAOYSA-N
XLogP3.48
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71534528) is 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is Cc1ccnc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is ITNNCXFQPDMTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-16-6-11-27-20(14-16)30-12-8-23(7-10-25,9-13-30)31-15-19(21(26)32)22(29-31)28-18-4-2-17(24)3-5-18/h2-6,11,14-15H,7-9,12-13H2,1H3,(H2,26,32)(H,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.48, 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-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71534528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).