1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C24H22FN7O — CID 71538758

IUPAC1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H22FN7O/c25-18-3-5-19(6-4-18)29-23-21(22(28)33)16-32(30-23)24(9-12-26)10-13-31(14-11-24)20-7-1-17(15-27)2-8-20/h1-8,16H,9-11,13-14H2,(H2,28,33)(H,29,30)
InChIKeyMFEGXKDSIBPGFP-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.65
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71538758) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71538758
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H22FN7O/c25-18-3-5-19(6-4-18)29-23-21(22(28)33)16-32(30-23)24(9-12-26)10-13-31(14-11-24)20-7-1-17(15-27)2-8-20/h1-8,16H,9-11,13-14H2,(H2,28,33)(H,29,30)
InChIKeyMFEGXKDSIBPGFP-UHFFFAOYSA-N
XLogP3.65
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.65
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-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71538758) is 1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is MFEGXKDSIBPGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c25-18-3-5-19(6-4-18)29-23-21(22(28)33)16-32(30-23)24(9-12-26)10-13-31(14-11-24)20-7-1-17(15-27)2-8-20/h1-8,16H,9-11,13-14H2,(H2,28,33)(H,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 443.49 g/mol, XLogP of 3.65, 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-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71538758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).