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

C21H23F3N6O — CID 90367297

IUPAC1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](NC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)13-1-3-15(4-2-13)28-20-17(19(26)31)11-30(29-20)18-8-7-16(9-12(18)10-25)27-14-5-6-14/h1-4,11-12,14,16,18,27H,5-9H2,(H2,26,31)(H,28,29)/t12-,16+,18+/m1/s1
InChIKeyOARMQBPZZRTGSL-PUECVXPYSA-N
MW432.45 g/mol
LogP3.73
Rot. Bonds6

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

1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 90367297) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
PubChem CID90367297
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](NC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)13-1-3-15(4-2-13)28-20-17(19(26)31)11-30(29-20)18-8-7-16(9-12(18)10-25)27-14-5-6-14/h1-4,11-12,14,16,18,27H,5-9H2,(H2,26,31)(H,28,29)/t12-,16+,18+/m1/s1
InChIKeyOARMQBPZZRTGSL-PUECVXPYSA-N
XLogP3.73
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 90367297) is 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](NC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is OARMQBPZZRTGSL-PUECVXPYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-21(23,24)13-1-3-15(4-2-13)28-20-17(19(26)31)11-30(29-20)18-8-7-16(9-12(18)10-25)27-14-5-6-14/h1-4,11-12,14,16,18,27H,5-9H2,(H2,26,31)(H,28,29)/t12-,16+,18+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).