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

C23H23F2N7O — CID 89462345

IUPAC1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C23H23F2N7O/c24-19-4-2-1-3-16(19)14-31-11-7-23(6-9-26,8-12-31)32-15-18(21(27)33)22(30-32)29-17-5-10-28-20(25)13-17/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30)
InChIKeyCRSHNKKIZUFOPX-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.30
Rot. Bonds7

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

1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462345) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462345
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C23H23F2N7O/c24-19-4-2-1-3-16(19)14-31-11-7-23(6-9-26,8-12-31)32-15-18(21(27)33)22(30-32)29-17-5-10-28-20(25)13-17/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30)
InChIKeyCRSHNKKIZUFOPX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89470690
8-[4-[2-[(4-Fluorophenyl)methyl-Methyl-Amino]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567108
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[2-(dimethylamino)-6-fluoro-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 137654900
N-(2,4-difluorophenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 3567091
(11R,15S)-5-anilino-8-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 11989102
N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridazin-3-yl)benzamide
CID 50899554
1-(6((1-(3-fluoropyridin-2-yl)cyclobutyl)methylamino)pyridazin-3-yl)-1H-pyrrole-3-carboxamide
CID 67451928
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372877
1-[3-(3-methylanilino)-1-(pyridin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372884
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49869799
3-amino-N-[5-[(3S)-3-aminopiperidin-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
CID 53482432

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462345) is 1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is CRSHNKKIZUFOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c24-19-4-2-1-3-16(19)14-31-11-7-23(6-9-26,8-12-31)32-15-18(21(27)33)22(30-32)29-17-5-10-28-20(25)13-17/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]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-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).