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

C30H35F2N7O2 — CID 139575208

IUPAC(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCOCCN1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2[C@@H](C)C(=O)N(C)C3)CC1
InChIInChI=1S/C30H35F2N7O2/c1-18-30(40)36(2)17-25-27(35-29(39(18)25)19-8-10-38(11-9-19)12-13-41-4)21-6-5-7-24-22(21)14-23(28(31)32)26(34-24)20-15-33-37(3)16-20/h5-7,14-16,18-19,28H,8-13,17H2,1-4H3/t18-/m0/s1
InChIKeyMCJWNFKVXRTXJG-SFHVURJKSA-N
MW563.65 g/mol
LogP4.80
Rot. Bonds7

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

(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (PubChem CID 139575208) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-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]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
PubChem CID139575208
Molecular FormulaC30H35F2N7O2
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC Name(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
SMILESCOCCN1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2[C@@H](C)C(=O)N(C)C3)CC1
InChIInChI=1S/C30H35F2N7O2/c1-18-30(40)36(2)17-25-27(35-29(39(18)25)19-8-10-38(11-9-19)12-13-41-4)21-6-5-7-24-22(21)14-23(28(31)32)26(34-24)20-15-33-37(3)16-20/h5-7,14-16,18-19,28H,8-13,17H2,1-4H3/t18-/m0/s1
InChIKeyMCJWNFKVXRTXJG-SFHVURJKSA-N
XLogP4.80
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-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]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one (CID 139575208) is (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-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]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-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]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is COCCN1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2[C@@H](C)C(=O)N(C)C3)CC1.
What is the InChIKey of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
The InChIKey is MCJWNFKVXRTXJG-SFHVURJKSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-18-30(40)36(2)17-25-27(35-29(39(18)25)19-8-10-38(11-9-19)12-13-41-4)21-6-5-7-24-22(21)14-23(28(31)32)26(34-24)20-15-33-37(3)16-20/h5-7,14-16,18-19,28H,8-13,17H2,1-4H3/t18-/m0/s1.
What are the key properties of (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one?
(5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one has a molecular weight of 563.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one is sourced from PubChem (CID 139575208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).