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

C21H21FN8O — CID 86729403

IUPAC1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccncn2)CC1
InChIInChI=1S/C21H21FN8O/c22-15-1-3-16(4-2-15)27-20-17(19(24)31)13-30(28-20)21(6-9-23)7-11-29(12-8-21)18-5-10-25-14-26-18/h1-5,10,13-14H,6-8,11-12H2,(H2,24,31)(H,27,28)
InChIKeyBDAUKBSVGSEBBL-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.56
Rot. Bonds6

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

1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 86729403) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID86729403
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccncn2)CC1
InChIInChI=1S/C21H21FN8O/c22-15-1-3-16(4-2-15)27-20-17(19(24)31)13-30(28-20)21(6-9-23)7-11-29(12-8-21)18-5-10-25-14-26-18/h1-5,10,13-14H,6-8,11-12H2,(H2,24,31)(H,27,28)
InChIKeyBDAUKBSVGSEBBL-UHFFFAOYSA-N
XLogP2.56
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
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-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 86729403) is 1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2ccncn2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is BDAUKBSVGSEBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O/c22-15-1-3-16(4-2-15)27-20-17(19(24)31)13-30(28-20)21(6-9-23)7-11-29(12-8-21)18-5-10-25-14-26-18/h1-5,10,13-14H,6-8,11-12H2,(H2,24,31)(H,27,28).
What are the key properties of 1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-pyrimidin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 86729403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).