1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

C29H32F2N6O — CID 148689099

IUPAC1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C)cc34)c2C1
InChIInChI=1S/C29H32F2N6O/c1-4-25(38)36-12-13-37-24(17-36)27(34-28(37)19-8-10-29(30,31)11-9-19)21-6-5-7-23-22(21)14-18(2)26(33-23)20-15-32-35(3)16-20/h5-7,14-16,19H,4,8-13,17H2,1-3H3
InChIKeyNTCHMJRINOENOS-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.85
Rot. Bonds4

About 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 148689099) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
PubChem CID148689099
Molecular FormulaC29H32F2N6O
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C)cc34)c2C1
InChIInChI=1S/C29H32F2N6O/c1-4-25(38)36-12-13-37-24(17-36)27(34-28(37)19-8-10-29(30,31)11-9-19)21-6-5-7-23-22(21)14-18(2)26(33-23)20-15-32-35(3)16-20/h5-7,14-16,19H,4,8-13,17H2,1-3H3
InChIKeyNTCHMJRINOENOS-UHFFFAOYSA-N
XLogP5.85
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (CID 148689099) is 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is CCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C)cc34)c2C1.
What is the InChIKey of 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The InChIKey is NTCHMJRINOENOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-4-25(38)36-12-13-37-24(17-36)27(34-28(37)19-8-10-29(30,31)11-9-19)21-6-5-7-23-22(21)14-18(2)26(33-23)20-15-32-35(3)16-20/h5-7,14-16,19H,4,8-13,17H2,1-3H3.
What are the key properties of 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one has a molecular weight of 518.61 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluorocyclohexyl)-1-[3-methyl-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 148689099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).