N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C22H16ClF5N6O2 — CID 166483002

About N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166483002) has the molecular formula C22H16ClF5N6O2 and a molecular weight of 526.85 g/mol. Its IUPAC name is N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166483002
• Molecular Formula: C22H16ClF5N6O2
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.09
• IUPAC Name: N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: C/N=C(\N)c1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2n1CC(=O)N[C@@H]2c1cc(F)ccc1Cl
• InChI: InChI=1S/C22H16ClF5N6O2/c1-30-18(29)20-32-19(33-21(36)9-4-10(22(26,27)28)6-12(25)5-9)17-16(31-15(35)8-34(17)20)13-7-11(24)2-3-14(13)23/h2-7,16H,8H2,1H3,(H2,29,30)(H,31,35)(H,33,36)/t16-/m1/s1
• InChIKey: WDVIZWYXRQZNML-MRXNPFEDSA-N
• XLogP: 3.64
• TPSA: 114.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166483002) is N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide is C/N=C(\N)c1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2n1CC(=O)N[C@@H]2c1cc(F)ccc1Cl.

What is the InChIKey of N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is WDVIZWYXRQZNML-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H16ClF5N6O2/c1-30-18(29)20-32-19(33-21(36)9-4-10(22(26,27)28)6-12(25)5-9)17-16(31-15(35)8-34(17)20)13-7-11(24)2-3-14(13)23/h2-7,16H,8H2,1H3,(H2,29,30)(H,31,35)(H,33,36)/t16-/m1/s1.

What are the key properties of N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 526.85 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166483002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).