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

C22H22FN7O — CID 71535412

IUPAC1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccncc2)CC1
InChIInChI=1S/C22H22FN7O/c23-16-1-3-17(4-2-16)27-21-19(20(25)31)15-30(28-21)22(7-10-24)8-13-29(14-9-22)18-5-11-26-12-6-18/h1-6,11-12,15H,7-9,13-14H2,(H2,25,31)(H,27,28)
InChIKeyJLXYZMHJGODNDX-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.17
Rot. Bonds6

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

1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71535412) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71535412
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccncc2)CC1
InChIInChI=1S/C22H22FN7O/c23-16-1-3-17(4-2-16)27-21-19(20(25)31)15-30(28-21)22(7-10-24)8-13-29(14-9-22)18-5-11-26-12-6-18/h1-6,11-12,15H,7-9,13-14H2,(H2,25,31)(H,27,28)
InChIKeyJLXYZMHJGODNDX-UHFFFAOYSA-N
XLogP3.17
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(cyanomethyl)-1-(4-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534823
1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537941
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[4-(cyanomethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462201
1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462460
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473471
4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331998
1-[4-(aminomethyl)-1-(6-cyano-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 134407587
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
CID 134407652

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71535412) is 1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccncc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is JLXYZMHJGODNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c23-16-1-3-17(4-2-16)27-21-19(20(25)31)15-30(28-21)22(7-10-24)8-13-29(14-9-22)18-5-11-26-12-6-18/h1-6,11-12,15H,7-9,13-14H2,(H2,25,31)(H,27,28).
What are the key properties of 1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.17, 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-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71535412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).