(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid

C21H12ClF5N4O4 — CID 166482151

IUPAC(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid
SMILESO=C1Cn2c(C(=O)O)nc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c2[C@H](c2cc(F)ccc2Cl)N1
InChIInChI=1S/C21H12ClF5N4O4/c22-13-2-1-10(23)6-12(13)15-16-17(29-18(20(34)35)31(16)7-14(32)28-15)30-19(33)8-3-9(21(25,26)27)5-11(24)4-8/h1-6,15H,7H2,(H,28,32)(H,30,33)(H,34,35)/t15-/m0/s1
InChIKeyQOPVTGWTHSDDIQ-HNNXBMFYSA-N
MW514.79 g/mol
LogP4.00
Rot. Bonds4

About (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid

(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 166482151) has the molecular formula C21H12ClF5N4O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID166482151
Molecular FormulaC21H12ClF5N4O4
Molecular Weight514.79 g/mol
Exact Mass514.05
IUPAC Name(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid
SMILESO=C1Cn2c(C(=O)O)nc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c2[C@H](c2cc(F)ccc2Cl)N1
InChIInChI=1S/C21H12ClF5N4O4/c22-13-2-1-10(23)6-12(13)15-16-17(29-18(20(34)35)31(16)7-14(32)28-15)30-19(33)8-3-9(21(25,26)27)5-11(24)4-8/h1-6,15H,7H2,(H,28,32)(H,30,33)(H,34,35)/t15-/m0/s1
InChIKeyQOPVTGWTHSDDIQ-HNNXBMFYSA-N
XLogP4.00
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.79
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid (CID 166482151) is (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid is O=C1Cn2c(C(=O)O)nc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c2[C@H](c2cc(F)ccc2Cl)N1.
What is the InChIKey of (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is QOPVTGWTHSDDIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H12ClF5N4O4/c22-13-2-1-10(23)6-12(13)15-16-17(29-18(20(34)35)31(16)7-14(32)28-15)30-19(33)8-3-9(21(25,26)27)5-11(24)4-8/h1-6,15H,7H2,(H,28,32)(H,30,33)(H,34,35)/t15-/m0/s1.
What are the key properties of (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid?
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 514.79 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 166482151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).