4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide

C29H32F2N8O2 — CID 139558291

IUPAC4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1
InChIInChI=1S/C29H32F2N8O2/c1-16-28(40)36(3)15-23-25(35-27(39(16)23)17-8-10-38(11-9-17)29(41)32-2)19-6-5-7-22-20(19)12-21(26(30)31)24(34-22)18-13-33-37(4)14-18/h5-7,12-14,16-17,26H,8-11,15H2,1-4H3,(H,32,41)
InChIKeyAVVAVPXCFJTXEC-UHFFFAOYSA-N
MW562.63 g/mol
LogP4.49
Rot. Bonds4

About 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide

4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 139558291) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide
PubChem CID139558291
Molecular FormulaC29H32F2N8O2
Molecular Weight562.63 g/mol
Exact Mass562.26
IUPAC Name4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1
InChIInChI=1S/C29H32F2N8O2/c1-16-28(40)36(3)15-23-25(35-27(39(16)23)17-8-10-38(11-9-17)29(41)32-2)19-6-5-7-22-20(19)12-21(26(30)31)24(34-22)18-13-33-37(4)14-18/h5-7,12-14,16-17,26H,8-11,15H2,1-4H3,(H,32,41)
InChIKeyAVVAVPXCFJTXEC-UHFFFAOYSA-N
XLogP4.49
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide (CID 139558291) is 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is AVVAVPXCFJTXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-16-28(40)36(3)15-23-25(35-27(39(16)23)17-8-10-38(11-9-17)29(41)32-2)19-6-5-7-22-20(19)12-21(26(30)31)24(34-22)18-13-33-37(4)14-18/h5-7,12-14,16-17,26H,8-11,15H2,1-4H3,(H,32,41).
What are the key properties of 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide?
4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 139558291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).