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

C27H28F2N6O3S — CID 139574646

IUPAC(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCS(=O)(=O)CC3)n21
InChIInChI=1S/C27H28F2N6O3S/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/h4-6,11-13,15-16,25H,7-10,14H2,1-3H3/t15-/m0/s1
InChIKeyHTSUQACFQAFQAC-HNNXBMFYSA-N
MW554.62 g/mol
LogP4.26
Rot. Bonds4

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

(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139574646) has the molecular formula C27H28F2N6O3S and a molecular weight of 554.62 g/mol. Its IUPAC name is (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139574646
Molecular FormulaC27H28F2N6O3S
Molecular Weight554.62 g/mol
Exact Mass554.19
IUPAC Name(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCS(=O)(=O)CC3)n21
InChIInChI=1S/C27H28F2N6O3S/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/h4-6,11-13,15-16,25H,7-10,14H2,1-3H3/t15-/m0/s1
InChIKeyHTSUQACFQAFQAC-HNNXBMFYSA-N
XLogP4.26
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-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 (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The IUPAC name of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139574646) is (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.
What is the SMILES notation for (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The canonical SMILES for (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is C[C@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCS(=O)(=O)CC3)n21.
What is the InChIKey of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is HTSUQACFQAFQAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H28F2N6O3S/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/h4-6,11-13,15-16,25H,7-10,14H2,1-3H3/t15-/m0/s1.
What are the key properties of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 554.62 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(1,1-dioxothian-4-yl)-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139574646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).