1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C18H19F2N5O4S — CID 90367180

IUPAC1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](O)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C18H19F2N5O4S/c19-18(20)30(28,29)13-4-1-11(2-5-13)23-17-14(16(22)27)9-25(24-17)15-6-3-12(26)7-10(15)8-21/h1-2,4-5,9-10,12,15,18,26H,3,6-7H2,(H2,22,27)(H,23,24)/t10-,12-,15?/m1/s1
InChIKeyYSTWQDBDKWGWFY-VCQMFTIRSA-N
MW439.44 g/mol
LogP1.95
Rot. Bonds6

About 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 90367180) has the molecular formula C18H19F2N5O4S and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID90367180
Molecular FormulaC18H19F2N5O4S
Molecular Weight439.44 g/mol
Exact Mass439.11
IUPAC Name1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](O)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
InChIInChI=1S/C18H19F2N5O4S/c19-18(20)30(28,29)13-4-1-11(2-5-13)23-17-14(16(22)27)9-25(24-17)15-6-3-12(26)7-10(15)8-21/h1-2,4-5,9-10,12,15,18,26H,3,6-7H2,(H2,22,27)(H,23,24)/t10-,12-,15?/m1/s1
InChIKeyYSTWQDBDKWGWFY-VCQMFTIRSA-N
XLogP1.95
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123678646
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,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89464547
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide
CID 90367234
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
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
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 90367180) is 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@H](O)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1.
What is the InChIKey of 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is YSTWQDBDKWGWFY-VCQMFTIRSA-N. The full InChI is InChI=1S/C18H19F2N5O4S/c19-18(20)30(28,29)13-4-1-11(2-5-13)23-17-14(16(22)27)9-25(24-17)15-6-3-12(26)7-10(15)8-21/h1-2,4-5,9-10,12,15,18,26H,3,6-7H2,(H2,22,27)(H,23,24)/t10-,12-,15?/m1/s1.
What are the key properties of 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).