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

C22H28FN7O2 — CID 89473551

IUPAC1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(C)(C)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1
InChIInChI=1S/C22H28FN7O2/c1-21(2,3)13-18(31)29-10-6-22(5-8-24,7-11-29)30-14-16(19(25)32)20(28-30)27-15-4-9-26-17(23)12-15/h4,9,12,14H,5-7,10-11,13H2,1-3H3,(H2,25,32)(H,26,27,28)
InChIKeyBWHNEOADZZKZMN-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.93
Rot. Bonds6

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

1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473551) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89473551
Molecular FormulaC22H28FN7O2
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Name1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(C)(C)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1
InChIInChI=1S/C22H28FN7O2/c1-21(2,3)13-18(31)29-10-6-22(5-8-24,7-11-29)30-14-16(19(25)32)20(28-30)27-15-4-9-26-17(23)12-15/h4,9,12,14H,5-7,10-11,13H2,1-3H3,(H2,25,32)(H,26,27,28)
InChIKeyBWHNEOADZZKZMN-UHFFFAOYSA-N
XLogP2.93
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.93
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-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462274
1-[4-(cyanomethyl)-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462249
1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462146
1-[4-(cyanomethyl)-1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90330897
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
1-[4-(cyanomethyl)-1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462510
2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473533
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462000
1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331900
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
tert-butyl 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473551) is 1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is CC(C)(C)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is BWHNEOADZZKZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O2/c1-21(2,3)13-18(31)29-10-6-22(5-8-24,7-11-29)30-14-16(19(25)32)20(28-30)27-15-4-9-26-17(23)12-15/h4,9,12,14H,5-7,10-11,13H2,1-3H3,(H2,25,32)(H,26,27,28).
What are the key properties of 1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.93, 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-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).