1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide

C21H21F3N6O2 — CID 89471090

IUPAC1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide
SMILESN#CC1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)CN(CC(F)(F)F)C3=O)n1
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)11-29-9-13-7-14(5-6-15(13)20(29)32)27-19-16(18(26)31)10-30(28-19)17-4-2-1-3-12(17)8-25/h5-7,10,12,17H,1-4,9,11H2,(H2,26,31)(H,27,28)/t12?,17-/m1/s1
InChIKeyMJOUHJKBMTXVKJ-RGUGMKFQSA-N
MW446.43 g/mol
LogP3.50
Rot. Bonds5

About 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide

1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide (PubChem CID 89471090) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide
PubChem CID89471090
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide
SMILESN#CC1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)CN(CC(F)(F)F)C3=O)n1
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)11-29-9-13-7-14(5-6-15(13)20(29)32)27-19-16(18(26)31)10-30(28-19)17-4-2-1-3-12(17)8-25/h5-7,10,12,17H,1-4,9,11H2,(H2,26,31)(H,27,28)/t12?,17-/m1/s1
InChIKeyMJOUHJKBMTXVKJ-RGUGMKFQSA-N
XLogP3.50
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-2-cyanocyclohexyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 130285533
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1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 90367200
1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 89464190
1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform
CID 144556387
1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 175521148
1-(2-cyanocyclohexyl)-3-(pyridin-3-ylamino)pyrazole-4-carboxamide
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1-[(1S,2S)-2-cyanocyclohexyl]-3-[(5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 90355888
1-[(1R,2R)-2-cyanocyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 134142644
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 152989344
1-[(3R,4R)-3-cyanooxan-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343582
1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide
CID 90367202

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide (CID 89471090) is 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide is N#CC1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc3c(c2)CN(CC(F)(F)F)C3=O)n1.
What is the InChIKey of 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide?
The InChIKey is MJOUHJKBMTXVKJ-RGUGMKFQSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-21(23,24)11-29-9-13-7-14(5-6-15(13)20(29)32)27-19-16(18(26)31)10-30(28-19)17-4-2-1-3-12(17)8-25/h5-7,10,12,17H,1-4,9,11H2,(H2,26,31)(H,27,28)/t12?,17-/m1/s1.
What are the key properties of 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide?
1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).