6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C63H61F3N8O8S2 — CID 170569041

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170569041) has the molecular formula C63H61F3N8O8S2 and a molecular weight of 1179.36 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-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-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170569041
• Molecular Formula: C63H61F3N8O8S2
• Molecular Weight: 1179.36 g/mol
• Exact Mass: 1178.40
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc(C(NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCc2ccc(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)cc2)C(C)(C)C)C(F)(F)F)cc1
• InChI: InChI=1S/C63H61F3N8O8S2/c1-35-43(44-27-28-51(69-53(44)60(80)81)73-30-29-38-12-9-14-45(46(38)33-73)57(77)72-61-68-47-15-6-7-17-50(47)84-61)13-10-16-49(35)82-42-25-19-37(20-26-42)11-8-18-52(76)70-56(62(3,4)5)59(79)74-32-41(75)31-48(74)58(78)71-55(63(64,65)66)40-23-21-39(22-24-40)54-36(2)67-34-83-54/h6-7,9-10,12-17,19-28,34,41,48,55-56,75H,8,11,18,29-33H2,1-5H3,(H,70,76)(H,71,78)(H,80,81)(H,68,72,77)
• InChIKey: LLPTYFUPKJHYNS-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 216.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.36
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-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-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170569041) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-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-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-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-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1ncsc1-c1ccc(C(NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCc2ccc(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)cc2)C(C)(C)C)C(F)(F)F)cc1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is LLPTYFUPKJHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61F3N8O8S2/c1-35-43(44-27-28-51(69-53(44)60(80)81)73-30-29-38-12-9-14-45(46(38)33-73)57(77)72-61-68-47-15-6-7-17-50(47)84-61)13-10-16-49(35)82-42-25-19-37(20-26-42)11-8-18-52(76)70-56(62(3,4)5)59(79)74-32-41(75)31-48(74)58(78)71-55(63(64,65)66)40-23-21-39(22-24-40)54-36(2)67-34-83-54/h6-7,9-10,12-17,19-28,34,41,48,55-56,75H,8,11,18,29-33H2,1-5H3,(H,70,76)(H,71,78)(H,80,81)(H,68,72,77).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1179.36 g/mol, XLogP of 11.64, 17 rotatable bonds, 5 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-[4-[[1-[4-hydroxy-2-[[2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170569041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).