(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one

C23H15ClF5N7O2 — CID 166482989

About (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one

(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one (PubChem CID 166482989) has the molecular formula C23H15ClF5N7O2 and a molecular weight of 551.86 g/mol. Its IUPAC name is (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one.

Molecular Properties

• Compound Name: (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one
• PubChem CID: 166482989
• Molecular Formula: C23H15ClF5N7O2
• Molecular Weight: 551.86 g/mol
• Exact Mass: 551.09
• IUPAC Name: (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one
• SMILES: O=C1Cn2c(-c3ncn[nH]3)nc(NC3OC3c3cc(F)cc(C(F)(F)F)c3)c2[C@H](c2cc(F)ccc2Cl)N1
• InChI: InChI=1S/C23H15ClF5N7O2/c24-14-2-1-11(25)6-13(14)16-17-19(33-21(20-30-8-31-35-20)36(17)7-15(37)32-16)34-22-18(38-22)9-3-10(23(27,28)29)5-12(26)4-9/h1-6,8,16,18,22,34H,7H2,(H,32,37)(H,30,31,35)/t16-,18?,22?/m0/s1
• InChIKey: SBCNIENDHOVXKK-GENZYMQKSA-N
• XLogP: 4.35
• TPSA: 113.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.86
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one?

The IUPAC name of (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one (CID 166482989) is (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one.

What is the SMILES notation for (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one?

The canonical SMILES for (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one is O=C1Cn2c(-c3ncn[nH]3)nc(NC3OC3c3cc(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-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one?

The InChIKey is SBCNIENDHOVXKK-GENZYMQKSA-N. The full InChI is InChI=1S/C23H15ClF5N7O2/c24-14-2-1-11(25)6-13(14)16-17-19(33-21(20-30-8-31-35-20)36(17)7-15(37)32-16)34-22-18(38-22)9-3-10(23(27,28)29)5-12(26)4-9/h1-6,8,16,18,22,34H,7H2,(H,32,37)(H,30,31,35)/t16-,18?,22?/m0/s1.

What are the key properties of (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one?

(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one has a molecular weight of 551.86 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-[3-fluoro-5-(trifluoromethyl)phenyl]oxiran-2-yl]amino]-3-(1H-1,2,4-triazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 166482989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).