1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H21FN8O — CID 71537942

IUPAC1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc(C#N)c2)CC1
InChIInChI=1S/C23H21FN8O/c24-17-1-3-18(4-2-17)29-22-20(21(27)33)15-32(30-22)23(5-8-25)6-9-31(10-7-23)19-11-16(12-26)13-28-14-19/h1-4,11,13-15H,5-7,9-10H2,(H2,27,33)(H,29,30)
InChIKeyMAXOLMFQWUPVPL-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537942) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71537942
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc(C#N)c2)CC1
InChIInChI=1S/C23H21FN8O/c24-17-1-3-18(4-2-17)29-22-20(21(27)33)15-32(30-22)23(5-8-25)6-9-31(10-7-23)19-11-16(12-26)13-28-14-19/h1-4,11,13-15H,5-7,9-10H2,(H2,27,33)(H,29,30)
InChIKeyMAXOLMFQWUPVPL-UHFFFAOYSA-N
XLogP3.04
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.04
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-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537942) is 1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cncc(C#N)c2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is MAXOLMFQWUPVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c24-17-1-3-18(4-2-17)29-22-20(21(27)33)15-32(30-22)23(5-8-25)6-9-31(10-7-23)19-11-16(12-26)13-28-14-19/h1-4,11,13-15H,5-7,9-10H2,(H2,27,33)(H,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 3.04, 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-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).