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

C24H26FN7O — CID 123560017

IUPACN-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
SMILESCc1cc(N2CCC(CC#N)(NC(=O)c3cn[nH]c3Nc3ccc(F)cc3)CC2)cnc1C
InChIInChI=1S/C24H26FN7O/c1-16-13-20(14-27-17(16)2)32-11-8-24(7-10-26,9-12-32)30-23(33)21-15-28-31-22(21)29-19-5-3-18(25)4-6-19/h3-6,13-15H,7-9,11-12H2,1-2H3,(H,30,33)(H2,28,29,31)
InChIKeyPVFFEVZJKHEPBE-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.99
Rot. Bonds6

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

N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide (PubChem CID 123560017) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
PubChem CID123560017
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC NameN-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
SMILESCc1cc(N2CCC(CC#N)(NC(=O)c3cn[nH]c3Nc3ccc(F)cc3)CC2)cnc1C
InChIInChI=1S/C24H26FN7O/c1-16-13-20(14-27-17(16)2)32-11-8-24(7-10-26,9-12-32)30-23(33)21-15-28-31-22(21)29-19-5-3-18(25)4-6-19/h3-6,13-15H,7-9,11-12H2,1-2H3,(H,30,33)(H2,28,29,31)
InChIKeyPVFFEVZJKHEPBE-UHFFFAOYSA-N
XLogP3.99
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(cyanomethyl)-1-(2-fluoro-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
CID 123185441
N-[4-(cyanomethyl)-1-(2-methoxyphenyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide
CID 123859837
1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537941
5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
CID 123525180
N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 89462001
1-[4-(cyanomethyl)-1-(4-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534823
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
N-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 60757361
5-(3-fluoro-5-piperidin-1-ylanilino)-2-methyl-N-[6-(2-methylpropylamino)-3-pyridinyl]pyridine-3-carboxamide
CID 69085054
6-(4-fluoroanilino)-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 109163278
5-(4-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109199047
3,4-dimethyl-N-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]benzamide
CID 113021007

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide (CID 123560017) is N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide is Cc1cc(N2CCC(CC#N)(NC(=O)c3cn[nH]c3Nc3ccc(F)cc3)CC2)cnc1C.
What is the InChIKey of N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is PVFFEVZJKHEPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-16-13-20(14-27-17(16)2)32-11-8-24(7-10-26,9-12-32)30-23(33)21-15-28-31-22(21)29-19-5-3-18(25)4-6-19/h3-6,13-15H,7-9,11-12H2,1-2H3,(H,30,33)(H2,28,29,31).
What are the key properties of N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide?
N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-5-(4-fluoroanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123560017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).