1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C24H26FN7O — CID 71537941

IUPAC1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cnc1C
InChIInChI=1S/C24H26FN7O/c1-16-13-20(14-28-17(16)2)31-11-8-24(7-10-26,9-12-31)32-15-21(22(27)33)23(30-32)29-19-5-3-18(25)4-6-19/h3-6,13-15H,7-9,11-12H2,1-2H3,(H2,27,33)(H,29,30)
InChIKeyCSKQMALTZOOQMP-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71537941) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71537941
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cnc1C
InChIInChI=1S/C24H26FN7O/c1-16-13-20(14-28-17(16)2)31-11-8-24(7-10-26,9-12-31)32-15-21(22(27)33)23(30-32)29-19-5-3-18(25)4-6-19/h3-6,13-15H,7-9,11-12H2,1-2H3,(H2,27,33)(H,29,30)
InChIKeyCSKQMALTZOOQMP-UHFFFAOYSA-N
XLogP3.79
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
1-[4-(cyanomethyl)-1-(4-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534823
1-[4-(cyanomethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462201
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462460
N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
CID 123560017
1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473471
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473393
4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331998
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462829

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71537941) is 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is Cc1cc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cnc1C.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is CSKQMALTZOOQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-16-13-20(14-28-17(16)2)31-11-8-24(7-10-26,9-12-31)32-15-21(22(27)33)23(30-32)29-19-5-3-18(25)4-6-19/h3-6,13-15H,7-9,11-12H2,1-2H3,(H2,27,33)(H,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).