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

C27H27F3N6O2 — CID 139571045

IUPAC(5S)-1-[3-(difluoromethyl)-6-fluoro-2-(1-methylpyrazol-4-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(-c3c(F)ccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCOCC3)n21
InChIInChI=1S/C27H27F3N6O2/c1-14-27(37)34(2)13-21-24(33-26(36(14)21)15-6-8-38-9-7-15)22-17-10-18(25(29)30)23(16-11-31-35(3)12-16)32-20(17)5-4-19(22)28/h4-5,10-12,14-15,25H,6-9,13H2,1-3H3/t14-/m0/s1
InChIKeyKRAIKLYQMMJWDD-AWEZNQCLSA-N
MW524.55 g/mol
LogP5.00
Rot. Bonds4

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

(5S)-1-[3-(difluoromethyl)-6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139571045) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is (5S)-1-[3-(difluoromethyl)-6-fluoro-2-(1-methylpyrazol-4-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)-6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139571045
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name(5S)-1-[3-(difluoromethyl)-6-fluoro-2-(1-methylpyrazol-4-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(-c3c(F)ccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCOCC3)n21
InChIInChI=1S/C27H27F3N6O2/c1-14-27(37)34(2)13-21-24(33-26(36(14)21)15-6-8-38-9-7-15)22-17-10-18(25(29)30)23(16-11-31-35(3)12-16)32-20(17)5-4-19(22)28/h4-5,10-12,14-15,25H,6-9,13H2,1-3H3/t14-/m0/s1
InChIKeyKRAIKLYQMMJWDD-AWEZNQCLSA-N
XLogP5.00
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.00
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)-6-fluoro-2-(1-methylpyrazol-4-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)-6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139571045) is (5S)-1-[3-(difluoromethyl)-6-fluoro-2-(1-methylpyrazol-4-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)-6-fluoro-2-(1-methylpyrazol-4-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)-6-fluoro-2-(1-methylpyrazol-4-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(-c3c(F)ccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCOCC3)n21.
What is the InChIKey of (5S)-1-[3-(difluoromethyl)-6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is KRAIKLYQMMJWDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-14-27(37)34(2)13-21-24(33-26(36(14)21)15-6-8-38-9-7-15)22-17-10-18(25(29)30)23(16-11-31-35(3)12-16)32-20(17)5-4-19(22)28/h4-5,10-12,14-15,25H,6-9,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (5S)-1-[3-(difluoromethyl)-6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
(5S)-1-[3-(difluoromethyl)-6-fluoro-2-(1-methylpyrazol-4-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 524.55 g/mol, XLogP of 5.00, 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)-6-fluoro-2-(1-methylpyrazol-4-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 139571045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).