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

C21H23F3N6O3S — CID 89470920

IUPAC1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CC(NC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6O3S/c22-21(23,24)34(32,33)16-6-3-14(4-7-16)28-20-17(19(26)31)11-30(29-20)18-8-5-15(9-12(18)10-25)27-13-1-2-13/h3-4,6-7,11-13,15,18,27H,1-2,5,8-9H2,(H2,26,31)(H,28,29)/t12-,15?,18+/m1/s1
InChIKeyDRAVDKLJZXIZLQ-YOAWFHMFSA-N
MW496.52 g/mol
LogP3.00
Rot. Bonds7

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

1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89470920) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89470920
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CC(NC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6O3S/c22-21(23,24)34(32,33)16-6-3-14(4-7-16)28-20-17(19(26)31)11-30(29-20)18-8-5-15(9-12(18)10-25)27-13-1-2-13/h3-4,6-7,11-13,15,18,27H,1-2,5,8-9H2,(H2,26,31)(H,28,29)/t12-,15?,18+/m1/s1
InChIKeyDRAVDKLJZXIZLQ-YOAWFHMFSA-N
XLogP3.00
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89470920) is 1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1CC(NC2CC2)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)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is DRAVDKLJZXIZLQ-YOAWFHMFSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c22-21(23,24)34(32,33)16-6-3-14(4-7-16)28-20-17(19(26)31)11-30(29-20)18-8-5-15(9-12(18)10-25)27-13-1-2-13/h3-4,6-7,11-13,15,18,27H,1-2,5,8-9H2,(H2,26,31)(H,28,29)/t12-,15?,18+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).