2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid

C66H71BrF2N14O11S2 — CID 159908952

About 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid

2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid (PubChem CID 159908952) has the molecular formula C66H71BrF2N14O11S2 and a molecular weight of 1418.41 g/mol. Its IUPAC name is 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid
• PubChem CID: 159908952
• Molecular Formula: C66H71BrF2N14O11S2
• Molecular Weight: 1418.41 g/mol
• Exact Mass: 1416.40
• IUPAC Name: 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cn[nH]c3)n2)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(CCNC(=O)c4ccccc4C(=O)O)c3)n2)C1.O=C1c2ccccc2C(=O)N1CCBr
• InChI: InChI=1S/C33H36FN7O6S.C23H27FN6O3S.C10H8BrNO2/c1-33(2,3)47-32(46)37-21-8-7-14-40(18-21)27-24(34)11-6-12-25(27)38-29(43)26-19-48-30(39-26)20-16-36-41(17-20)15-13-35-28(42)22-9-4-5-10-23(22)31(44)45;1-23(2,3)33-22(32)27-15-6-5-9-30(12-15)19-16(24)7-4-8-17(19)28-20(31)18-13-34-21(29-18)14-10-25-26-11-14;11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h4-6,9-12,16-17,19,21H,7-8,13-15,18H2,1-3H3,(H,35,42)(H,37,46)(H,38,43)(H,44,45);4,7-8,10-11,13,15H,5-6,9,12H2,1-3H3,(H,25,26)(H,27,32)(H,28,31);1-4H,5-6H2/t21-;15-;/m11./s1
• InChIKey: NWXWZNYQHJIERV-PVPXICDASA-N
• XLogP: 11.12
• TPSA: 317.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.41
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid?

The IUPAC name of 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid (CID 159908952) is 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid?

The canonical SMILES for 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cn[nH]c3)n2)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(CCNC(=O)c4ccccc4C(=O)O)c3)n2)C1.O=C1c2ccccc2C(=O)N1CCBr.

What is the InChIKey of 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid?

The InChIKey is NWXWZNYQHJIERV-PVPXICDASA-N. The full InChI is InChI=1S/C33H36FN7O6S.C23H27FN6O3S.C10H8BrNO2/c1-33(2,3)47-32(46)37-21-8-7-14-40(18-21)27-24(34)11-6-12-25(27)38-29(43)26-19-48-30(39-26)20-16-36-41(17-20)15-13-35-28(42)22-9-4-5-10-23(22)31(44)45;1-23(2,3)33-22(32)27-15-6-5-9-30(12-15)19-16(24)7-4-8-17(19)28-20(31)18-13-34-21(29-18)14-10-25-26-11-14;11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h4-6,9-12,16-17,19,21H,7-8,13-15,18H2,1-3H3,(H,35,42)(H,37,46)(H,38,43)(H,44,45);4,7-8,10-11,13,15H,5-6,9,12H2,1-3H3,(H,25,26)(H,27,32)(H,28,31);1-4H,5-6H2/t21-;15-;/m11./s1.

What are the key properties of 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid?

2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid has a molecular weight of 1418.41 g/mol, XLogP of 11.12, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[(3R)-1-[2-fluoro-6-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidin-3-yl]carbamate;2-[2-[4-[4-[[3-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 159908952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).