1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

C28H28F2N8O — CID 139530511

IUPAC1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C#N)cc34)c2C1
InChIInChI=1S/C28H28F2N8O/c1-32-27(39)37-10-11-38-23(16-37)25(35-26(38)17-6-8-28(29,30)9-7-17)20-4-3-5-22-21(20)12-18(13-31)24(34-22)19-14-33-36(2)15-19/h3-5,12,14-15,17H,6-11,16H2,1-2H3,(H,32,39)
InChIKeyAYOKGALYKVEOFY-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.82
Rot. Bonds3

About 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 139530511) has the molecular formula C28H28F2N8O and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID139530511
Molecular FormulaC28H28F2N8O
Molecular Weight530.58 g/mol
Exact Mass530.24
IUPAC Name1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C#N)cc34)c2C1
InChIInChI=1S/C28H28F2N8O/c1-32-27(39)37-10-11-38-23(16-37)25(35-26(38)17-6-8-28(29,30)9-7-17)20-4-3-5-22-21(20)12-18(13-31)24(34-22)19-14-33-36(2)15-19/h3-5,12,14-15,17H,6-11,16H2,1-2H3,(H,32,39)
InChIKeyAYOKGALYKVEOFY-UHFFFAOYSA-N
XLogP4.82
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 139530511) is 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C#N)cc34)c2C1.
What is the InChIKey of 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is AYOKGALYKVEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O/c1-32-27(39)37-10-11-38-23(16-37)25(35-26(38)17-6-8-28(29,30)9-7-17)20-4-3-5-22-21(20)12-18(13-31)24(34-22)19-14-33-36(2)15-19/h3-5,12,14-15,17H,6-11,16H2,1-2H3,(H,32,39).
What are the key properties of 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-3-(4,4-difluorocyclohexyl)-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139530511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).