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

C29H33F2N7O2 — CID 139558225

IUPAC1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-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(C3CCN(CCO)CC3)n21
InChIInChI=1S/C29H33F2N7O2/c1-17-29(40)35(2)16-24-26(34-28(38(17)24)18-7-9-37(10-8-18)11-12-39)20-5-4-6-23-21(20)13-22(27(30)31)25(33-23)19-14-32-36(3)15-19/h4-6,13-15,17-18,27,39H,7-12,16H2,1-3H3
InChIKeyNCCJMSFUNCRYLY-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.14
Rot. Bonds6

About 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139558225) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139558225
Molecular FormulaC29H33F2N7O2
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-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(C3CCN(CCO)CC3)n21
InChIInChI=1S/C29H33F2N7O2/c1-17-29(40)35(2)16-24-26(34-28(38(17)24)18-7-9-37(10-8-18)11-12-39)20-5-4-6-23-21(20)13-22(27(30)31)25(33-23)19-14-32-36(3)15-19/h4-6,13-15,17-18,27,39H,7-12,16H2,1-3H3
InChIKeyNCCJMSFUNCRYLY-UHFFFAOYSA-N
XLogP4.14
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139558225) is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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(C3CCN(CCO)CC3)n21.
What is the InChIKey of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is NCCJMSFUNCRYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-17-29(40)35(2)16-24-26(34-28(38(17)24)18-7-9-37(10-8-18)11-12-39)20-5-4-6-23-21(20)13-22(27(30)31)25(33-23)19-14-32-36(3)15-19/h4-6,13-15,17-18,27,39H,7-12,16H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 549.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 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-(2-hydroxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139558225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).