2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole

C93H112F6N14O9S4 — CID 157456472

About 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole

2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole (PubChem CID 157456472) has the molecular formula C93H112F6N14O9S4 and a molecular weight of 1812.26 g/mol. Its IUPAC name is 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

• Compound Name: 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole
• PubChem CID: 157456472
• Molecular Formula: C93H112F6N14O9S4
• Molecular Weight: 1812.26 g/mol
• Exact Mass: 1810.75
• IUPAC Name: 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole
• SMILES: CS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.NS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
• InChI: InChI=1S/C20H23F2N3O.C19H23FN2O2S.3C18H22FN3O2S/c21-15-3-1-2-14-17-11-24-12-25(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(23)26;1-25(23,24)14-6-9-19(20,10-7-14)11-8-17-15-4-2-3-5-16(15)18-12-21-13-22(17)18;3*19-18(8-5-13(6-9-18)25(20,23)24)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17/h1-3,11-13,16H,4-10H2,(H2,23,26);2-5,12-14,17H,6-11H2,1H3;3*1-4,11-13,16H,5-10H2,(H2,20,23,24)
• InChIKey: BTKJKUXDXNYKCS-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 346.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.26
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole?

The IUPAC name of 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole (CID 157456472) is 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole.

What is the SMILES notation for 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole?

The canonical SMILES for 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole is CS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.NS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.

What is the InChIKey of 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole?

The InChIKey is BTKJKUXDXNYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O.C19H23FN2O2S.3C18H22FN3O2S/c21-15-3-1-2-14-17-11-24-12-25(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(23)26;1-25(23,24)14-6-9-19(20,10-7-14)11-8-17-15-4-2-3-5-16(15)18-12-21-13-22(17)18;3*19-18(8-5-13(6-9-18)25(20,23)24)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17/h1-3,11-13,16H,4-10H2,(H2,23,26);2-5,12-14,17H,6-11H2,1H3;3*1-4,11-13,16H,5-10H2,(H2,20,23,24).

What are the key properties of 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole?

2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 1812.26 g/mol, XLogP of 17.59, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide;tris(4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-sulfonamide);5-[2-(1-fluoro-4-methylsulfonylcyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 157456472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).