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

C29H30F5N7O — CID 139574650

IUPAC(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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(C3CCN(CC(F)(F)F)CC3)n21
InChIInChI=1S/C29H30F5N7O/c1-16-28(42)38(2)14-23-25(37-27(41(16)23)17-7-9-40(10-8-17)15-29(32,33)34)19-5-4-6-22-20(19)11-21(26(30)31)24(36-22)18-12-35-39(3)13-18/h4-6,11-13,16-17,26H,7-10,14-15H2,1-3H3/t16-/m0/s1
InChIKeySLLJHHUOWKETMF-INIZCTEOSA-N
MW587.60 g/mol
LogP5.71
Rot. Bonds5

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

(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139574650) has the molecular formula C29H30F5N7O and a molecular weight of 587.60 g/mol. Its IUPAC name is (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139574650
Molecular FormulaC29H30F5N7O
Molecular Weight587.60 g/mol
Exact Mass587.24
IUPAC Name(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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(C3CCN(CC(F)(F)F)CC3)n21
InChIInChI=1S/C29H30F5N7O/c1-16-28(42)38(2)14-23-25(37-27(41(16)23)17-7-9-40(10-8-17)15-29(32,33)34)19-5-4-6-22-20(19)11-21(26(30)31)24(36-22)18-12-35-39(3)13-18/h4-6,11-13,16-17,26H,7-10,14-15H2,1-3H3/t16-/m0/s1
InChIKeySLLJHHUOWKETMF-INIZCTEOSA-N
XLogP5.71
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139574650) is (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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(C3CCN(CC(F)(F)F)CC3)n21.
What is the InChIKey of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is SLLJHHUOWKETMF-INIZCTEOSA-N. The full InChI is InChI=1S/C29H30F5N7O/c1-16-28(42)38(2)14-23-25(37-27(41(16)23)17-7-9-40(10-8-17)15-29(32,33)34)19-5-4-6-22-20(19)11-21(26(30)31)24(36-22)18-12-35-39(3)13-18/h4-6,11-13,16-17,26H,7-10,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 587.60 g/mol, XLogP of 5.71, 5 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-4-yl)quinolin-5-yl]-5,7-dimethyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139574650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).