1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C21H24F2N6O3S — CID 123678646

IUPAC1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#CC1CC(NC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C21H24F2N6O3S/c22-21(23)33(31,32)16-6-3-14(4-7-16)27-20-17(19(25)30)11-29(28-20)18-8-5-15(9-12(18)10-24)26-13-1-2-13/h3-4,6-7,11-13,15,18,21,26H,1-2,5,8-9H2,(H2,25,30)(H,27,28)
InChIKeyHSLGUSGFFQDYQR-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.71
Rot. Bonds8

About 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 123678646) has the molecular formula C21H24F2N6O3S and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID123678646
Molecular FormulaC21H24F2N6O3S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Name1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#CC1CC(NC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C21H24F2N6O3S/c22-21(23)33(31,32)16-6-3-14(4-7-16)27-20-17(19(25)30)11-29(28-20)18-8-5-15(9-12(18)10-24)26-13-1-2-13/h3-4,6-7,11-13,15,18,21,26H,1-2,5,8-9H2,(H2,25,30)(H,27,28)
InChIKeyHSLGUSGFFQDYQR-UHFFFAOYSA-N
XLogP2.71
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89464547
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 90355487
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[2-cyano-4-(2-hydroxyethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89463382
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89464705

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 123678646) is 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#CC1CC(NC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1.
What is the InChIKey of 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is HSLGUSGFFQDYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O3S/c22-21(23)33(31,32)16-6-3-14(4-7-16)27-20-17(19(25)30)11-29(28-20)18-8-5-15(9-12(18)10-24)26-13-1-2-13/h3-4,6-7,11-13,15,18,21,26H,1-2,5,8-9H2,(H2,25,30)(H,27,28).
What are the key properties of 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 123678646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).