1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one

C28H30F2N6O2S — CID 157166091

About 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one

1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 157166091) has the molecular formula C28H30F2N6O2S and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

Molecular Properties

• Compound Name: 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
• PubChem CID: 157166091
• Molecular Formula: C28H30F2N6O2S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
• SMILES: C=S1(=O)CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1
• InChI: InChI=1S/C28H30F2N6O2S/c1-16-28(37)34(2)15-23-25(33-27(36(16)23)17-8-10-39(4,38)11-9-17)19-6-5-7-22-20(19)12-21(26(29)30)24(32-22)18-13-31-35(3)14-18/h5-7,12-14,16-17,26H,4,8-11,15H2,1-3H3
• InChIKey: ROFSSZBRFANMBD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?

The IUPAC name of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 157166091) is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

What is the SMILES notation for 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?

The canonical SMILES for 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is C=S1(=O)CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1.

What is the InChIKey of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?

The InChIKey is ROFSSZBRFANMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2S/c1-16-28(37)34(2)15-23-25(33-27(36(16)23)17-8-10-39(4,38)11-9-17)19-6-5-7-22-20(19)12-21(26(29)30)24(32-22)18-13-31-35(3)14-18/h5-7,12-14,16-17,26H,4,8-11,15H2,1-3H3.

What are the key properties of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?

1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 552.65 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylidene-1-oxothian-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 157166091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).