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

C22H22FN7O — CID 71534526

IUPAC1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cccnc2)CC1
InChIInChI=1S/C22H22FN7O/c23-16-3-5-17(6-4-16)27-21-19(20(25)31)15-30(28-21)22(7-10-24)8-12-29(13-9-22)18-2-1-11-26-14-18/h1-6,11,14-15H,7-9,12-13H2,(H2,25,31)(H,27,28)
InChIKeyGXTNSYGCZLJIDS-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.17
Rot. Bonds6

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

1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71534526) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71534526
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cccnc2)CC1
InChIInChI=1S/C22H22FN7O/c23-16-3-5-17(6-4-16)27-21-19(20(25)31)15-30(28-21)22(7-10-24)8-12-29(13-9-22)18-2-1-11-26-14-18/h1-6,11,14-15H,7-9,12-13H2,(H2,25,31)(H,27,28)
InChIKeyGXTNSYGCZLJIDS-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71534526) is 1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cccnc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is GXTNSYGCZLJIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c23-16-3-5-17(6-4-16)27-21-19(20(25)31)15-30(28-21)22(7-10-24)8-12-29(13-9-22)18-2-1-11-26-14-18/h1-6,11,14-15H,7-9,12-13H2,(H2,25,31)(H,27,28).
What are the key properties of 1-[4-(cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-pyridin-3-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-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71534526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).