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

C27H28F3N7O — CID 139558245

IUPAC1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-fluoroethyl)azetidin-3-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(C3CN(CCF)C3)n21
InChIInChI=1S/C27H28F3N7O/c1-15-27(38)34(2)14-22-24(33-26(37(15)22)17-12-36(13-17)8-7-28)18-5-4-6-21-19(18)9-20(25(29)30)23(32-21)16-10-31-35(3)11-16/h4-6,9-11,15,17,25H,7-8,12-14H2,1-3H3
InChIKeyAJZYOONFOCNSCS-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.34
Rot. Bonds6

About 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-fluoroethyl)azetidin-3-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-fluoroethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139558245) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-fluoroethyl)azetidin-3-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-fluoroethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139558245
Molecular FormulaC27H28F3N7O
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-fluoroethyl)azetidin-3-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(C3CN(CCF)C3)n21
InChIInChI=1S/C27H28F3N7O/c1-15-27(38)34(2)14-22-24(33-26(37(15)22)17-12-36(13-17)8-7-28)18-5-4-6-21-19(18)9-20(25(29)30)23(32-21)16-10-31-35(3)11-16/h4-6,9-11,15,17,25H,7-8,12-14H2,1-3H3
InChIKeyAJZYOONFOCNSCS-UHFFFAOYSA-N
XLogP4.34
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-fluoroethyl)azetidin-3-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-fluoroethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139558245) is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-fluoroethyl)azetidin-3-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-fluoroethyl)azetidin-3-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-fluoroethyl)azetidin-3-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(C3CN(CCF)C3)n21.
What is the InChIKey of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-fluoroethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is AJZYOONFOCNSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-15-27(38)34(2)14-22-24(33-26(37(15)22)17-12-36(13-17)8-7-28)18-5-4-6-21-19(18)9-20(25(29)30)23(32-21)16-10-31-35(3)11-16/h4-6,9-11,15,17,25H,7-8,12-14H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-fluoroethyl)azetidin-3-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-fluoroethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 523.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-fluoroethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139558245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).