1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C20H21F5N6O3S — CID 89471525

IUPAC1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C20H21F5N6O3S/c21-17(22)9-28-13-3-6-16(11(7-13)8-26)31-10-15(18(27)32)19(30-31)29-12-1-4-14(5-2-12)35(33,34)20(23,24)25/h1-2,4-5,10-11,13,16-17,28H,3,6-7,9H2,(H2,27,32)(H,29,30)/t11-,13+,16+/m1/s1
InChIKeyDSVQGCROQFQFIE-FFSVYQOJSA-N
MW520.48 g/mol
LogP3.11
Rot. Bonds8

About 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89471525) has the molecular formula C20H21F5N6O3S and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89471525
Molecular FormulaC20H21F5N6O3S
Molecular Weight520.48 g/mol
Exact Mass520.13
IUPAC Name1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C20H21F5N6O3S/c21-17(22)9-28-13-3-6-16(11(7-13)8-26)31-10-15(18(27)32)19(30-31)29-12-1-4-14(5-2-12)35(33,34)20(23,24)25/h1-2,4-5,10-11,13,16-17,28H,3,6-7,9H2,(H2,27,32)(H,29,30)/t11-,13+,16+/m1/s1
InChIKeyDSVQGCROQFQFIE-FFSVYQOJSA-N
XLogP3.11
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
tert-Butyl 4-(4-carbamoyl-3-{[4-(methylsulfonyl)phenyl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 71534822
Methyl 4-(4-carbamoyl-3-(4-(trifluoromethylsulfonyl)phenylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729404
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462235
3-Anilino-1-[1-(benzenesulfonyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462239
1-[1-(Cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462349
2,2,2-Trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462389
1-[1-(Cyanomethyl)-4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462407
1-[1-(Cyanomethyl)-4-(oxan-4-ylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462413
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462451
1-[4-Anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539
3-Anilino-1-[4-(cyanomethyl)-1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462576

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89471525) is 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is DSVQGCROQFQFIE-FFSVYQOJSA-N. The full InChI is InChI=1S/C20H21F5N6O3S/c21-17(22)9-28-13-3-6-16(11(7-13)8-26)31-10-15(18(27)32)19(30-31)29-12-1-4-14(5-2-12)35(33,34)20(23,24)25/h1-2,4-5,10-11,13,16-17,28H,3,6-7,9H2,(H2,27,32)(H,29,30)/t11-,13+,16+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 520.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).