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

C22H23FN8O — CID 90331767

IUPAC1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cnccn2)CC1
InChIInChI=1S/C22H23FN8O/c23-16-1-3-17(4-2-16)28-21-19(20(25)32)15-31(29-21)22(5-8-24)6-11-30(12-7-22)14-18-13-26-9-10-27-18/h1-4,9-10,13,15H,5-7,11-12,14H2,(H2,25,32)(H,28,29)
InChIKeyIUDFEIAXHQMTJJ-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.56
Rot. Bonds7

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

1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90331767) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90331767
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cnccn2)CC1
InChIInChI=1S/C22H23FN8O/c23-16-1-3-17(4-2-16)28-21-19(20(25)32)15-31(29-21)22(5-8-24)6-11-30(12-7-22)14-18-13-26-9-10-27-18/h1-4,9-10,13,15H,5-7,11-12,14H2,(H2,25,32)(H,28,29)
InChIKeyIUDFEIAXHQMTJJ-UHFFFAOYSA-N
XLogP2.56
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90331767) is 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cnccn2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is IUDFEIAXHQMTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c23-16-1-3-17(4-2-16)28-21-19(20(25)32)15-31(29-21)22(5-8-24)6-11-30(12-7-22)14-18-13-26-9-10-27-18/h1-4,9-10,13,15H,5-7,11-12,14H2,(H2,25,32)(H,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90331767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).