5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide

C26H33ClFN5O3 — CID 138462927

About 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide (PubChem CID 138462927) has the molecular formula C26H33ClFN5O3 and a molecular weight of 518.03 g/mol. Its IUPAC name is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide
• PubChem CID: 138462927
• Molecular Formula: C26H33ClFN5O3
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.23
• IUPAC Name: 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide
• SMILES: Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NC3(C)CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C26H33ClFN5O3/c1-13(2)36-22-17(14(3)24-31-15(4)21-23(29)30-10-11-33(21)24)12-18(27)20(28)19(22)25(35)32-26(5)8-6-16(34)7-9-26/h10-14,16,34H,6-9H2,1-5H3,(H2,29,30)(H,32,35)
• InChIKey: YBZMZZYFEZSSBN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 114.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide?

The IUPAC name of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide (CID 138462927) is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide.

What is the SMILES notation for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide?

The canonical SMILES for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NC3(C)CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12.

What is the InChIKey of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide?

The InChIKey is YBZMZZYFEZSSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5O3/c1-13(2)36-22-17(14(3)24-31-15(4)21-23(29)30-10-11-33(21)24)12-18(27)20(28)19(22)25(35)32-26(5)8-6-16(34)7-9-26/h10-14,16,34H,6-9H2,1-5H3,(H2,29,30)(H,32,35).

What are the key properties of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide?

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide has a molecular weight of 518.03 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).