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

C31H16ClF5N4O6 — CID 170435399

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

2-[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 170435399) has the molecular formula C31H16ClF5N4O6 and a molecular weight of 670.93 g/mol. Its IUPAC name is 2-[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-[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: 170435399
• Molecular Formula: C31H16ClF5N4O6
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.07
• IUPAC Name: 2-[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)ccc21
• InChI: InChI=1S/C31H16ClF5N4O6/c32-20-6-5-16(33)12-23(20)47-26-21(38-28(44)14-9-15(31(35,36)37)11-17(34)10-14)7-8-22-25(26)27(39-40(22)13-24(42)43)41-29(45)18-3-1-2-4-19(18)30(41)46/h1-12H,13H2,(H,38,44)(H,42,43)
• InChIKey: XORTUPCEUKHPCF-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	6.92
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-[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-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid (CID 170435399) is 2-[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-[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-[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)ccc21.

What is the InChIKey of 2-[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 XORTUPCEUKHPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16ClF5N4O6/c32-20-6-5-16(33)12-23(20)47-26-21(38-28(44)14-9-15(31(35,36)37)11-17(34)10-14)7-8-22-25(26)27(39-40(22)13-24(42)43)41-29(45)18-3-1-2-4-19(18)30(41)46/h1-12H,13H2,(H,38,44)(H,42,43).

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

2-[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 670.93 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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 170435399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).