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

C27H28F2N6O2 — CID 139558396

IUPAC(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5ccn(C)n5)c(C(F)F)cc34)nc(C3CCOCC3)n21
InChIInChI=1S/C27H28F2N6O2/c1-15-27(36)33(2)14-22-24(31-26(35(15)22)16-8-11-37-12-9-16)17-5-4-6-20-18(17)13-19(25(28)29)23(30-20)21-7-10-34(3)32-21/h4-7,10,13,15-16,25H,8-9,11-12,14H2,1-3H3/t15-/m0/s1
InChIKeyPMNZVZQYPSMXDO-HNNXBMFYSA-N
MW506.56 g/mol
LogP4.86
Rot. Bonds4

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

(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139558396) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139558396
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5ccn(C)n5)c(C(F)F)cc34)nc(C3CCOCC3)n21
InChIInChI=1S/C27H28F2N6O2/c1-15-27(36)33(2)14-22-24(31-26(35(15)22)16-8-11-37-12-9-16)17-5-4-6-20-18(17)13-19(25(28)29)23(30-20)21-7-10-34(3)32-21/h4-7,10,13,15-16,25H,8-9,11-12,14H2,1-3H3/t15-/m0/s1
InChIKeyPMNZVZQYPSMXDO-HNNXBMFYSA-N
XLogP4.86
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-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 (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The IUPAC name of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139558396) is (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.
What is the SMILES notation for (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The canonical SMILES for (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is C[C@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5ccn(C)n5)c(C(F)F)cc34)nc(C3CCOCC3)n21.
What is the InChIKey of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is PMNZVZQYPSMXDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-15-27(36)33(2)14-22-24(31-26(35(15)22)16-8-11-37-12-9-16)17-5-4-6-20-18(17)13-19(25(28)29)23(30-20)21-7-10-34(3)32-21/h4-7,10,13,15-16,25H,8-9,11-12,14H2,1-3H3/t15-/m0/s1.
What are the key properties of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 506.56 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-3-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139558396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).