1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C23H23F2N7O — CID 89462000

IUPAC1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C23H23F2N7O/c24-18-3-1-2-4-19(18)29-15-5-8-23(9-6-15,10-11-26)32-14-17(21(27)33)22(31-32)30-16-7-12-28-20(25)13-16/h1-4,7,12-15,29H,5-6,8-10H2,(H2,27,33)(H,28,30,31)
InChIKeyKFTLGLDSITXRFL-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.06
Rot. Bonds7

About 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462000) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462000
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C23H23F2N7O/c24-18-3-1-2-4-19(18)29-15-5-8-23(9-6-15,10-11-26)32-14-17(21(27)33)22(31-32)30-16-7-12-28-20(25)13-16/h1-4,7,12-15,29H,5-6,8-10H2,(H2,27,33)(H,28,30,31)
InChIKeyKFTLGLDSITXRFL-UHFFFAOYSA-N
XLogP4.06
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462146
1-[1-(cyanomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331900
1-[4-(cyanomethyl)-1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462510
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-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473551
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-[[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-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
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-anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539
3-[(2-fluoro-4-pyridinyl)amino]-1-[4-[(2-hydroxyphenyl)methylamino]-1-methylcyclohexyl]pyrazole-4-carboxamide
CID 89473482
N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 89462001

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462000) is 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(Nc2ccccc2F)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is KFTLGLDSITXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c24-18-3-1-2-4-19(18)29-15-5-8-23(9-6-15,10-11-26)32-14-17(21(27)33)22(31-32)30-16-7-12-28-20(25)13-16/h1-4,7,12-15,29H,5-6,8-10H2,(H2,27,33)(H,28,30,31).
What are the key properties of 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).