6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

C54H52F3N9O7S — CID 177020449

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid (PubChem CID 177020449) has the molecular formula C54H52F3N9O7S and a molecular weight of 1028.13 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
• PubChem CID: 177020449
• Molecular Formula: C54H52F3N9O7S
• Molecular Weight: 1028.13 g/mol
• Exact Mass: 1027.37
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
• SMILES: CC(CCC1CCN(CC(=O)Nc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1)Oc1ccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(C(F)(F)F)c1
• InChI: InChI=1S/C54H52F3N9O7S/c1-30(10-11-31-20-23-65(24-21-31)29-47(68)58-33-12-14-38-43(26-33)64(2)63-48(38)39-17-19-46(67)61-51(39)70)73-34-13-15-35(41(27-34)54(55,56)57)36-16-18-45(60-49(36)52(71)72)66-25-22-32-6-5-7-37(40(32)28-66)50(69)62-53-59-42-8-3-4-9-44(42)74-53/h3-9,12-16,18,26-27,30-31,39H,10-11,17,19-25,28-29H2,1-2H3,(H,58,68)(H,71,72)(H,59,62,69)(H,61,67,70)
• InChIKey: PBRIDSCUKTVJQY-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.13
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
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-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid (CID 177020449) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]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-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid is CC(CCC1CCN(CC(=O)Nc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1)Oc1ccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(C(F)(F)F)c1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?

The InChIKey is PBRIDSCUKTVJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52F3N9O7S/c1-30(10-11-31-20-23-65(24-21-31)29-47(68)58-33-12-14-38-43(26-33)64(2)63-48(38)39-17-19-46(67)61-51(39)70)73-34-13-15-35(41(27-34)54(55,56)57)36-16-18-45(60-49(36)52(71)72)66-25-22-32-6-5-7-37(40(32)28-66)50(69)62-53-59-42-8-3-4-9-44(42)74-53/h3-9,12-16,18,26-27,30-31,39H,10-11,17,19-25,28-29H2,1-2H3,(H,58,68)(H,71,72)(H,59,62,69)(H,61,67,70).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 1028.13 g/mol, XLogP of 9.20, 14 rotatable bonds, 4 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-[4-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).