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

C27H27F3N6OS — CID 139530491

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

3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 139530491) has the molecular formula C27H27F3N6OS and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
• PubChem CID: 139530491
• Molecular Formula: C27H27F3N6OS
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.19
• IUPAC Name: 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
• SMILES: CNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3c(F)ccc4cc(-c5cnc(C)s5)ncc34)c2C1
• InChI: InChI=1S/C27H27F3N6OS/c1-15-32-13-22(38-15)20-11-17-3-4-19(28)23(18(17)12-33-20)24-21-14-35(26(37)31-2)9-10-36(21)25(34-24)16-5-7-27(29,30)8-6-16/h3-4,11-13,16H,5-10,14H2,1-2H3,(H,31,37)
• InChIKey: XSMRITNZFHOLSQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The IUPAC name of 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 139530491) is 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The canonical SMILES for 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3c(F)ccc4cc(-c5cnc(C)s5)ncc34)c2C1.

What is the InChIKey of 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The InChIKey is XSMRITNZFHOLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6OS/c1-15-32-13-22(38-15)20-11-17-3-4-19(28)23(18(17)12-33-20)24-21-14-35(26(37)31-2)9-10-36(21)25(34-24)16-5-7-27(29,30)8-6-16/h3-4,11-13,16H,5-10,14H2,1-2H3,(H,31,37).

What are the key properties of 3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 6.12, 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)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139530491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).