6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

C57H58F3N9O6S — CID 170428301

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170428301) has the molecular formula C57H58F3N9O6S and a molecular weight of 1054.21 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170428301
• Molecular Formula: C57H58F3N9O6S
• Molecular Weight: 1054.21 g/mol
• Exact Mass: 1053.42
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCC(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3C(F)(F)F)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C57H58F3N9O6S/c1-33-38(39-21-23-49(62-52(39)55(73)74)69-27-25-35-9-5-11-40(43(35)31-69)53(71)64-56-61-44-12-3-4-14-47(44)76-56)10-6-13-46(33)75-37-18-15-34(16-19-37)8-7-26-67-28-29-68(32-48(67)57(58,59)60)36-17-20-41-45(30-36)66(2)65-51(41)42-22-24-50(70)63-54(42)72/h3-6,9-14,17,20-21,23,30,34,37,42,48H,7-8,15-16,18-19,22,24-29,31-32H2,1-2H3,(H,73,74)(H,61,64,71)(H,63,70,72)
• InChIKey: VIJAYTHPLNZTNK-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.21
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 170428301) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCC(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3C(F)(F)F)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is VIJAYTHPLNZTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F3N9O6S/c1-33-38(39-21-23-49(62-52(39)55(73)74)69-27-25-35-9-5-11-40(43(35)31-69)53(71)64-56-61-44-12-3-4-14-47(44)76-56)10-6-13-46(33)75-37-18-15-34(16-19-37)8-7-26-67-28-29-68(32-48(67)57(58,59)60)36-17-20-41-45(30-36)66(2)65-51(41)42-22-24-50(70)63-54(42)72/h3-6,9-14,17,20-21,23,30,34,37,42,48H,7-8,15-16,18-19,22,24-29,31-32H2,1-2H3,(H,73,74)(H,61,64,71)(H,63,70,72).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1054.21 g/mol, XLogP of 10.06, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-(trifluoromethyl)piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170428301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).