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

C28H31F2N7O2 — CID 139571034

IUPAC(5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCOCCN1CC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2[C@H](C)C(=O)N(C)C3)C1
InChIInChI=1S/C28H31F2N7O2/c1-16-28(38)34(2)15-23-25(33-27(37(16)23)18-13-36(14-18)8-9-39-4)19-6-5-7-22-20(19)10-21(26(29)30)24(32-22)17-11-31-35(3)12-17/h5-7,10-12,16,18,26H,8-9,13-15H2,1-4H3/t16-/m1/s1
InChIKeyKFCQYEUDPJTLRH-MRXNPFEDSA-N
MW535.60 g/mol
LogP4.01
Rot. Bonds7

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

(5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139571034) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.

Molecular Properties

Compound Name(5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139571034
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name(5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCOCCN1CC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2[C@H](C)C(=O)N(C)C3)C1
InChIInChI=1S/C28H31F2N7O2/c1-16-28(38)34(2)15-23-25(33-27(37(16)23)18-13-36(14-18)8-9-39-4)19-6-5-7-22-20(19)10-21(26(29)30)24(32-22)17-11-31-35(3)12-17/h5-7,10-12,16,18,26H,8-9,13-15H2,1-4H3/t16-/m1/s1
InChIKeyKFCQYEUDPJTLRH-MRXNPFEDSA-N
XLogP4.01
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The IUPAC name of (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139571034) is (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one.
What is the SMILES notation for (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The canonical SMILES for (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is COCCN1CC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2[C@H](C)C(=O)N(C)C3)C1.
What is the InChIKey of (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is KFCQYEUDPJTLRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-16-28(38)34(2)15-23-25(33-27(37(16)23)18-13-36(14-18)8-9-39-4)19-6-5-7-22-20(19)10-21(26(29)30)24(32-22)17-11-31-35(3)12-17/h5-7,10-12,16,18,26H,8-9,13-15H2,1-4H3/t16-/m1/s1.
What are the key properties of (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
(5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 535.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)azetidin-3-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139571034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).