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-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-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate

C116H110F4N18O12S2 — CID 170320786

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-7-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-6-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-7-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-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170320786) 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-7-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-6-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-7-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-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170320786
• 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-7-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-6-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)OC(C)(C)C.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)O
• InChI: InChI=1S/C60H59F2N9O6S.C56H51F2N9O6S/c1-36-41(42-22-24-51(64-54(42)57(75)77-59(2,3)4)71-27-26-38-10-8-12-43(46(38)34-71)55(73)66-58-63-47-13-6-7-15-50(47)78-58)11-9-14-49(36)76-40-19-16-37(17-20-40)33-60(61,62)35-69-28-30-70(31-29-69)39-18-21-44-48(32-39)68(5)67-53(44)45-23-25-52(72)65-56(45)74;1-33-37(38-20-22-47(60-50(38)54(71)72)67-25-24-35-8-5-10-39(42(35)31-67)52(69)62-55-59-43-12-3-4-15-46(43)74-55)9-7-14-45(33)73-36-18-16-34(17-19-36)30-56(57,58)32-65-26-28-66(29-27-65)44-13-6-11-40-49(63-64(2)51(40)44)41-21-23-48(68)61-53(41)70/h6-22,24,32,45H,23,25-31,33-35H2,1-5H3,(H,63,66,73)(H,65,72,74);3-20,22,41H,21,23-32H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)
• InChIKey: YHYIHFHMJJOCCN-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-7-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-6-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-7-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-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170320786) 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-7-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-6-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-7-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-6-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-7-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-6-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)OC(C)(C)C.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)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-7-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-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is YHYIHFHMJJOCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59F2N9O6S.C56H51F2N9O6S/c1-36-41(42-22-24-51(64-54(42)57(75)77-59(2,3)4)71-27-26-38-10-8-12-43(46(38)34-71)55(73)66-58-63-47-13-6-7-15-50(47)78-58)11-9-14-49(36)76-40-19-16-37(17-20-40)33-60(61,62)35-69-28-30-70(31-29-69)39-18-21-44-48(32-39)68(5)67-53(44)45-23-25-52(72)65-56(45)74;1-33-37(38-20-22-47(60-50(38)54(71)72)67-25-24-35-8-5-10-39(42(35)31-67)52(69)62-55-59-43-12-3-4-15-46(43)74-55)9-7-14-45(33)73-36-18-16-34(17-19-36)30-56(57,58)32-65-26-28-66(29-27-65)44-13-6-11-40-49(63-64(2)51(40)44)41-21-23-48(68)61-53(41)70/h6-22,24,32,45H,23,25-31,33-35H2,1-5H3,(H,63,66,73)(H,65,72,74);3-20,22,41H,21,23-32H2,1-2H3,(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-7-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-6-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-7-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-6-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-7-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-6-yl]piperazin-1-yl]-2,2-difluoropropyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170320786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).