4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile

C19H15F3N6O4S — CID 91537360

IUPAC4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(C(F)(F)F)c4)c(=O)n23)c1
InChIInChI=1S/C19H15F3N6O4S/c1-25-8-15(24-9-25)33(31,32)26-7-12-5-14(26)16-17(29)28(18(30)27(12)16)11-3-2-10(6-23)13(4-11)19(20,21)22/h2-4,8-9,12,14,29H,5,7H2,1H3/t12-,14-/m0/s1
InChIKeyJYBZIBKCTZHFJB-JSGCOSHPSA-N
MW480.43 g/mol
LogP1.66
Rot. Bonds3

About 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91537360) has the molecular formula C19H15F3N6O4S and a molecular weight of 480.43 g/mol. Its IUPAC name is 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID91537360
Molecular FormulaC19H15F3N6O4S
Molecular Weight480.43 g/mol
Exact Mass480.08
IUPAC Name4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(C(F)(F)F)c4)c(=O)n23)c1
InChIInChI=1S/C19H15F3N6O4S/c1-25-8-15(24-9-25)33(31,32)26-7-12-5-14(26)16-17(29)28(18(30)27(12)16)11-3-2-10(6-23)13(4-11)19(20,21)22/h2-4,8-9,12,14,29H,5,7H2,1H3/t12-,14-/m0/s1
InChIKeyJYBZIBKCTZHFJB-JSGCOSHPSA-N
XLogP1.66
TPSA126.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile (CID 91537360) is 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile is Cn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(C(F)(F)F)c4)c(=O)n23)c1.
What is the InChIKey of 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JYBZIBKCTZHFJB-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H15F3N6O4S/c1-25-8-15(24-9-25)33(31,32)26-7-12-5-14(26)16-17(29)28(18(30)27(12)16)11-3-2-10(6-23)13(4-11)19(20,21)22/h2-4,8-9,12,14,29H,5,7H2,1H3/t12-,14-/m0/s1.
What are the key properties of 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 480.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91537360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).