2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C97H98F6N16O13S2 — CID 170321897

About 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate

2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 170321897) has the molecular formula C97H98F6N16O13S2 and a molecular weight of 1874.07 g/mol. Its IUPAC name is 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• PubChem CID: 170321897
• Molecular Formula: C97H98F6N16O13S2
• Molecular Weight: 1874.07 g/mol
• Exact Mass: 1872.68
• IUPAC Name: 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(OCCN2CCN(CC(=O)O)CC2)c1C(F)(F)F.Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC(=O)CN3CCN(CCOc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)OC(C)(C)C)c4C(F)(F)F)CC3)cc21
• InChI: InChI=1S/C55H55F3N10O7S.C42H43F3N6O6S/c1-54(2,3)75-52(73)49-35(17-19-44(61-49)68-22-21-32-9-7-11-36(39(32)30-68)50(71)63-53-60-40-12-5-6-14-43(40)76-53)34-10-8-13-42(47(34)55(56,57)58)74-28-27-66-23-25-67(26-24-66)31-46(70)59-33-15-16-37-41(29-33)65(4)64-48(37)38-18-20-45(69)62-51(38)72;1-41(2,3)57-39(55)37-28(27-9-7-12-32(36(27)42(43,44)45)56-23-22-49-18-20-50(21-19-49)25-35(52)53)14-15-34(47-37)51-17-16-26-8-6-10-29(30(26)24-51)38(54)48-40-46-31-11-4-5-13-33(31)58-40/h5-17,19,29,38H,18,20-28,30-31H2,1-4H3,(H,59,70)(H,60,63,71)(H,62,69,72);4-15H,16-25H2,1-3H3,(H,52,53)(H,46,48,54)
• InChIKey: XFRURMRHSMAQKN-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 330.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.07
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The IUPAC name of 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 170321897) is 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

What is the SMILES notation for 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The canonical SMILES for 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(OCCN2CCN(CC(=O)O)CC2)c1C(F)(F)F.Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC(=O)CN3CCN(CCOc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)OC(C)(C)C)c4C(F)(F)F)CC3)cc21.

What is the InChIKey of 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The InChIKey is XFRURMRHSMAQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55F3N10O7S.C42H43F3N6O6S/c1-54(2,3)75-52(73)49-35(17-19-44(61-49)68-22-21-32-9-7-11-36(39(32)30-68)50(71)63-53-60-40-12-5-6-14-43(40)76-53)34-10-8-13-42(47(34)55(56,57)58)74-28-27-66-23-25-67(26-24-66)31-46(70)59-33-15-16-37-41(29-33)65(4)64-48(37)38-18-20-45(69)62-51(38)72;1-41(2,3)57-39(55)37-28(27-9-7-12-32(36(27)42(43,44)45)56-23-22-49-18-20-50(21-19-49)25-35(52)53)14-15-34(47-37)51-17-16-26-8-6-10-29(30(26)24-51)38(54)48-40-46-31-11-4-5-13-33(31)58-40/h5-17,19,29,38H,18,20-28,30-31H2,1-4H3,(H,59,70)(H,60,63,71)(H,62,69,72);4-15H,16-25H2,1-3H3,(H,52,53)(H,46,48,54).

What are the key properties of 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 1874.07 g/mol, XLogP of 15.42, 24 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).