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

C27H29F2N7O — CID 139530518

IUPAC3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4cc(-c5ccn(C)n5)ncc34)c2C1
InChIInChI=1S/C27H29F2N7O/c1-30-26(37)35-12-13-36-23(16-35)24(32-25(36)17-6-9-27(28,29)10-7-17)19-5-3-4-18-14-22(31-15-20(18)19)21-8-11-34(2)33-21/h3-5,8,11,14-15,17H,6-7,9-10,12-13,16H2,1-2H3,(H,30,37)
InChIKeyQRVWYBISFNYLRX-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.95
Rot. Bonds3

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

3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 139530518) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID139530518
Molecular FormulaC27H29F2N7O
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4cc(-c5ccn(C)n5)ncc34)c2C1
InChIInChI=1S/C27H29F2N7O/c1-30-26(37)35-12-13-36-23(16-35)24(32-25(36)17-6-9-27(28,29)10-7-17)19-5-3-4-18-14-22(31-15-20(18)19)21-8-11-34(2)33-21/h3-5,8,11,14-15,17H,6-7,9-10,12-13,16H2,1-2H3,(H,30,37)
InChIKeyQRVWYBISFNYLRX-UHFFFAOYSA-N
XLogP4.95
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 139530518) is 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4cc(-c5ccn(C)n5)ncc34)c2C1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is QRVWYBISFNYLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-30-26(37)35-12-13-36-23(16-35)24(32-25(36)17-6-9-27(28,29)10-7-17)19-5-3-4-18-14-22(31-15-20(18)19)21-8-11-34(2)33-21/h3-5,8,11,14-15,17H,6-7,9-10,12-13,16H2,1-2H3,(H,30,37).
What are the key properties of 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139530518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).