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

C26H27F2N7O3S — CID 139558443

IUPAC1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CN(S(C)(=O)=O)C3)n21
InChIInChI=1S/C26H27F2N7O3S/c1-14-26(36)32(2)13-21-23(31-25(35(14)21)16-11-34(12-16)39(4,37)38)17-6-5-7-20-18(17)8-19(24(27)28)22(30-20)15-9-29-33(3)10-15/h5-10,14,16,24H,11-13H2,1-4H3
InChIKeyHBXSMNYMBBMPGL-UHFFFAOYSA-N
MW555.61 g/mol
LogP3.33
Rot. Bonds5

About 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-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-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139558443) has the molecular formula C26H27F2N7O3S and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139558443
Molecular FormulaC26H27F2N7O3S
Molecular Weight555.61 g/mol
Exact Mass555.19
IUPAC Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CN(S(C)(=O)=O)C3)n21
InChIInChI=1S/C26H27F2N7O3S/c1-14-26(36)32(2)13-21-23(31-25(35(14)21)16-11-34(12-16)39(4,37)38)17-6-5-7-20-18(17)8-19(24(27)28)22(30-20)15-9-29-33(3)10-15/h5-10,14,16,24H,11-13H2,1-4H3
InChIKeyHBXSMNYMBBMPGL-UHFFFAOYSA-N
XLogP3.33
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one with MolForge

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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-methylsulfonylazetidin-3-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-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139558443) is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-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-methylsulfonylazetidin-3-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-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is CC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CN(S(C)(=O)=O)C3)n21.
What is the InChIKey of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is HBXSMNYMBBMPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3S/c1-14-26(36)32(2)13-21-23(31-25(35(14)21)16-11-34(12-16)39(4,37)38)17-6-5-7-20-18(17)8-19(24(27)28)22(30-20)15-9-29-33(3)10-15/h5-10,14,16,24H,11-13H2,1-4H3.
What are the key properties of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(1-methylsulfonylazetidin-3-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-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 555.61 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylsulfonylazetidin-3-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139558443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).