1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide

C20H24F2N6O — CID 163722622

IUPAC1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CNc3ccc(F)cc3)n2)CCN(CCF)CC1
InChIInChI=1S/C20H24F2N6O/c21-8-12-27-10-6-20(5-9-23,7-11-27)28-14-17(19(24)29)18(26-28)13-25-16-3-1-15(22)2-4-16/h1-4,14,25H,5-8,10-13H2,(H2,24,29)
InChIKeyKSVZNHDVNXSKKH-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.41
Rot. Bonds8

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

1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide (PubChem CID 163722622) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide
PubChem CID163722622
Molecular FormulaC20H24F2N6O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CNc3ccc(F)cc3)n2)CCN(CCF)CC1
InChIInChI=1S/C20H24F2N6O/c21-8-12-27-10-6-20(5-9-23,7-11-27)28-14-17(19(24)29)18(26-28)13-25-16-3-1-15(22)2-4-16/h1-4,14,25H,5-8,10-13H2,(H2,24,29)
InChIKeyKSVZNHDVNXSKKH-UHFFFAOYSA-N
XLogP2.41
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide (CID 163722622) is 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(CNc3ccc(F)cc3)n2)CCN(CCF)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide?
The InChIKey is KSVZNHDVNXSKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O/c21-8-12-27-10-6-20(5-9-23,7-11-27)28-14-17(19(24)29)18(26-28)13-25-16-3-1-15(22)2-4-16/h1-4,14,25H,5-8,10-13H2,(H2,24,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(2-fluoroethyl)piperidin-4-yl]-3-[(4-fluoroanilino)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 163722622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).