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

C27H30F2N6O3S — CID 139558345

IUPAC1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCS(O)(O)CC3)n21
InChIInChI=1S/C27H30F2N6O3S/c1-15-27(36)33(2)14-22-24(32-26(35(15)22)16-7-9-39(37,38)10-8-16)18-5-4-6-21-19(18)11-20(25(28)29)23(31-21)17-12-30-34(3)13-17/h4-6,11-13,15-16,25,37-38H,7-10,14H2,1-3H3
InChIKeyYTHJGHUDEHEGDP-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.60
Rot. Bonds4

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

1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139558345) has the molecular formula C27H30F2N6O3S and a molecular weight of 556.64 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139558345
Molecular FormulaC27H30F2N6O3S
Molecular Weight556.64 g/mol
Exact Mass556.21
IUPAC Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCS(O)(O)CC3)n21
InChIInChI=1S/C27H30F2N6O3S/c1-15-27(36)33(2)14-22-24(32-26(35(15)22)16-7-9-39(37,38)10-8-16)18-5-4-6-21-19(18)11-20(25(28)29)23(31-21)17-12-30-34(3)13-17/h4-6,11-13,15-16,25,37-38H,7-10,14H2,1-3H3
InChIKeyYTHJGHUDEHEGDP-UHFFFAOYSA-N
XLogP5.60
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-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]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The IUPAC name of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139558345) is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-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]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The canonical SMILES for 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-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(C3CCS(O)(O)CC3)n21.
What is the InChIKey of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is YTHJGHUDEHEGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3S/c1-15-27(36)33(2)14-22-24(32-26(35(15)22)16-7-9-39(37,38)10-8-16)18-5-4-6-21-19(18)11-20(25(28)29)23(31-21)17-12-30-34(3)13-17/h4-6,11-13,15-16,25,37-38H,7-10,14H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 556.64 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 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]-3-(1,1-dihydroxythian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139558345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).