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

C20H23F3N6O3S — CID 90367239

IUPAC1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESCN(C)[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C20H23F3N6O3S/c1-28(2)14-5-8-17(12(9-14)10-24)29-11-16(18(25)30)19(27-29)26-13-3-6-15(7-4-13)33(31,32)20(21,22)23/h3-4,6-7,11-12,14,17H,5,8-9H2,1-2H3,(H2,25,30)(H,26,27)/t12-,14+,17?/m1/s1
InChIKeyWQPOTWFXOOAHHW-KMMYHCRNSA-N
MW484.50 g/mol
LogP2.81
Rot. Bonds6

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

1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 90367239) has the molecular formula C20H23F3N6O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID90367239
Molecular FormulaC20H23F3N6O3S
Molecular Weight484.50 g/mol
Exact Mass484.15
IUPAC Name1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESCN(C)[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C20H23F3N6O3S/c1-28(2)14-5-8-17(12(9-14)10-24)29-11-16(18(25)30)19(27-29)26-13-3-6-15(7-4-13)33(31,32)20(21,22)23/h3-4,6-7,11-12,14,17H,5,8-9H2,1-2H3,(H2,25,30)(H,26,27)/t12-,14+,17?/m1/s1
InChIKeyWQPOTWFXOOAHHW-KMMYHCRNSA-N
XLogP2.81
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 90367239) is 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is CN(C)[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is WQPOTWFXOOAHHW-KMMYHCRNSA-N. The full InChI is InChI=1S/C20H23F3N6O3S/c1-28(2)14-5-8-17(12(9-14)10-24)29-11-16(18(25)30)19(27-29)26-13-3-6-15(7-4-13)33(31,32)20(21,22)23/h3-4,6-7,11-12,14,17H,5,8-9H2,1-2H3,(H2,25,30)(H,26,27)/t12-,14+,17?/m1/s1.
What are the key properties of 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).