2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid

C31H15BrClF5N4O6 — CID 170435329

About 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid

2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid (PubChem CID 170435329) has the molecular formula C31H15BrClF5N4O6 and a molecular weight of 749.83 g/mol. Its IUPAC name is 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid
• PubChem CID: 170435329
• Molecular Formula: C31H15BrClF5N4O6
• Molecular Weight: 749.83 g/mol
• Exact Mass: 747.98
• IUPAC Name: 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1nc(N2C(=O)c3ccccc3C2=O)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(Br)c21
• InChI: InChI=1S/C31H15BrClF5N4O6/c32-19-11-21(39-28(45)13-7-14(31(36,37)38)9-16(35)8-13)26(48-22-10-15(34)5-6-20(22)33)24-25(19)41(12-23(43)44)40-27(24)42-29(46)17-3-1-2-4-18(17)30(42)47/h1-11H,12H2,(H,39,45)(H,43,44)
• InChIKey: YCTAZSSQEUBWFL-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.83
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid?

The IUPAC name of 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid (CID 170435329) is 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid.

What is the SMILES notation for 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid?

The canonical SMILES for 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid is O=C(O)Cn1nc(N2C(=O)c3ccccc3C2=O)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(Br)c21.

What is the InChIKey of 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid?

The InChIKey is YCTAZSSQEUBWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15BrClF5N4O6/c32-19-11-21(39-28(45)13-7-14(31(36,37)38)9-16(35)8-13)26(48-22-10-15(34)5-6-20(22)33)24-25(19)41(12-23(43)44)40-27(24)42-29(46)17-3-1-2-4-18(17)30(42)47/h1-11H,12H2,(H,39,45)(H,43,44).

What are the key properties of 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid?

2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid has a molecular weight of 749.83 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid is sourced from PubChem (CID 170435329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).