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

C20H23F3N6O2 — CID 89471512

IUPAC1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESCN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C20H23F3N6O2/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)31-20(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
InChIKeyXJNCHCYTOQEWSZ-IFIJOSMWSA-N
MW436.44 g/mol
LogP3.42
Rot. Bonds6

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

1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 89471512) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID89471512
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESCN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C20H23F3N6O2/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)31-20(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
InChIKeyXJNCHCYTOQEWSZ-IFIJOSMWSA-N
XLogP3.42
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 89471512) is 1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is CN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of 1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is XJNCHCYTOQEWSZ-IFIJOSMWSA-N. The full InChI is InChI=1S/C20H23F3N6O2/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)31-20(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-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).