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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate

C116H110F4N18O12S2 — CID 170320778

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170320778) has the molecular formula C116H110F4N18O12S2 and a molecular weight of 2088.40 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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate.

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170320778
• Molecular Formula: C116H110F4N18O12S2
• Molecular Weight: 2088.40 g/mol
• Exact Mass: 2086.79
• 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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(Oc2ccc(CC(F)(F)CN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(Oc2ccc(CC(F)(F)CN3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H59F2N9O6S.C56H51F2N9O6S/c1-36-40(41-23-25-50(64-53(41)57(75)77-59(2,3)4)71-28-27-38-11-8-13-42(45(38)34-71)55(73)66-58-63-46-15-6-7-18-49(46)78-58)12-10-17-48(36)76-39-21-19-37(20-22-39)33-60(61,62)35-69-29-31-70(32-30-69)47-16-9-14-43-52(67-68(5)54(43)47)44-24-26-51(72)65-56(44)74;1-33-38(39-19-21-48(60-51(39)54(71)72)67-24-23-35-7-5-9-40(43(35)31-67)52(69)62-55-59-44-10-3-4-12-47(44)74-55)8-6-11-46(33)73-37-16-13-34(14-17-37)30-56(57,58)32-65-25-27-66(28-26-65)36-15-18-41-45(29-36)64(2)63-50(41)42-20-22-49(68)61-53(42)70/h6-23,25,44H,24,26-35H2,1-5H3,(H,63,66,73)(H,65,72,74);3-19,21,29,42H,20,22-28,30-32H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)
• InChIKey: ULXBVHVPIMSMFX-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 339.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2088.40
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170320778) 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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate.

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(Oc2ccc(CC(F)(F)CN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(Oc2ccc(CC(F)(F)CN3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is ULXBVHVPIMSMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59F2N9O6S.C56H51F2N9O6S/c1-36-40(41-23-25-50(64-53(41)57(75)77-59(2,3)4)71-28-27-38-11-8-13-42(45(38)34-71)55(73)66-58-63-46-15-6-7-18-49(46)78-58)12-10-17-48(36)76-39-21-19-37(20-22-39)33-60(61,62)35-69-29-31-70(32-30-69)47-16-9-14-43-52(67-68(5)54(43)47)44-24-26-51(72)65-56(44)74;1-33-38(39-19-21-48(60-51(39)54(71)72)67-24-23-35-7-5-9-40(43(35)31-67)52(69)62-55-59-44-10-3-4-12-47(44)74-55)8-6-11-46(33)73-37-16-13-34(14-17-37)30-56(57,58)32-65-25-27-66(28-26-65)36-15-18-41-45(29-36)64(2)63-50(41)42-20-22-49(68)61-53(42)70/h6-23,25,44H,24,26-35H2,1-5H3,(H,63,66,73)(H,65,72,74);3-19,21,29,42H,20,22-28,30-32H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70).

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 2088.40 g/mol, XLogP of 20.02, 26 rotatable bonds, 5 hydrogen bond donors, and 27 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]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 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-7-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170320778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).