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

C23H23F2N7O — CID 90331806

IUPAC1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cc(F)ccn2)CC1
InChIInChI=1S/C23H23F2N7O/c24-16-1-3-18(4-2-16)29-22-20(21(27)33)15-32(30-22)23(6-9-26)7-11-31(12-8-23)14-19-13-17(25)5-10-28-19/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,29,30)
InChIKeyFVCXHUWTLCEXOF-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.30
Rot. Bonds7

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

1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90331806) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90331806
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cc(F)ccn2)CC1
InChIInChI=1S/C23H23F2N7O/c24-16-1-3-18(4-2-16)29-22-20(21(27)33)15-32(30-22)23(6-9-26)7-11-31(12-8-23)14-19-13-17(25)5-10-28-19/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,29,30)
InChIKeyFVCXHUWTLCEXOF-UHFFFAOYSA-N
XLogP3.30
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.30
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-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90331806) is 1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2cc(F)ccn2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is FVCXHUWTLCEXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c24-16-1-3-18(4-2-16)29-22-20(21(27)33)15-32(30-22)23(6-9-26)7-11-31(12-8-23)14-19-13-17(25)5-10-28-19/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90331806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).