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

C55H57F3N10O6S — CID 177020756

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

6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid (PubChem CID 177020756) has the molecular formula C55H57F3N10O6S and a molecular weight of 1043.19 g/mol. Its IUPAC name is 6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
• PubChem CID: 177020756
• Molecular Formula: C55H57F3N10O6S
• Molecular Weight: 1043.19 g/mol
• Exact Mass: 1042.41
• IUPAC Name: 6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CCCC4CCC(Oc5cccc(-c6ccc(N7CCc8cccc(C(=O)NC9Nc%10ccccc%10S9)c8C7)nc6C(=O)O)c5C(F)(F)F)CC4)CC3)nc21
• InChI: InChI=1S/C55H57F3N10O6S/c1-65-50-38(48(64-65)39-20-23-46(69)62-52(39)71)19-22-45(61-50)67-29-27-66(28-30-67)25-6-7-32-14-16-34(17-15-32)74-42-12-5-9-35(47(42)55(56,57)58)36-18-21-44(60-49(36)53(72)73)68-26-24-33-8-4-10-37(40(33)31-68)51(70)63-54-59-41-11-2-3-13-43(41)75-54/h2-5,8-13,18-19,21-22,32,34,39,54,59H,6-7,14-17,20,23-31H2,1H3,(H,63,70)(H,72,73)(H,62,69,71)
• InChIKey: VSGWKWOADUHQIS-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 187.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.19
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid (CID 177020756) is 6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CCCC4CCC(Oc5cccc(-c6ccc(N7CCc8cccc(C(=O)NC9Nc%10ccccc%10S9)c8C7)nc6C(=O)O)c5C(F)(F)F)CC4)CC3)nc21.

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

The InChIKey is VSGWKWOADUHQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57F3N10O6S/c1-65-50-38(48(64-65)39-20-23-46(69)62-52(39)71)19-22-45(61-50)67-29-27-66(28-30-67)25-6-7-32-14-16-34(17-15-32)74-42-12-5-9-35(47(42)55(56,57)58)36-18-21-44(60-49(36)53(72)73)68-26-24-33-8-4-10-37(40(33)31-68)51(70)63-54-59-41-11-2-3-13-43(41)75-54/h2-5,8-13,18-19,21-22,32,34,39,54,59H,6-7,14-17,20,23-31H2,1H3,(H,63,70)(H,72,73)(H,62,69,71).

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

6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 1043.19 g/mol, XLogP of 8.60, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).