methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate

C29H18ClF5IN4O4P — CID 170615610

About methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate

methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate (PubChem CID 170615610) has the molecular formula C29H18ClF5IN4O4P and a molecular weight of 774.81 g/mol. Its IUPAC name is methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate
• PubChem CID: 170615610
• Molecular Formula: C29H18ClF5IN4O4P
• Molecular Weight: 774.81 g/mol
• Exact Mass: 773.97
• IUPAC Name: methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c(Oc2cc(F)ccc2Cl)c2c(N)nn(PI)c12
• InChI: InChI=1S/C29H18ClF5IN4O4P/c1-43-28(42)18-5-3-2-4-17(18)19-12-21(38-27(41)13-8-14(29(33,34)35)10-16(32)9-13)25(23-24(19)40(45-36)39-26(23)37)44-22-11-15(31)6-7-20(22)30/h2-12,45H,1H3,(H2,37,39)(H,38,41)
• InChIKey: HBTAAFPVPPOHFE-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.81
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate?

The IUPAC name of methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate (CID 170615610) is methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate.

What is the SMILES notation for methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate?

The canonical SMILES for methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate is COC(=O)c1ccccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c(Oc2cc(F)ccc2Cl)c2c(N)nn(PI)c12.

What is the InChIKey of methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate?

The InChIKey is HBTAAFPVPPOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF5IN4O4P/c1-43-28(42)18-5-3-2-4-17(18)19-12-21(38-27(41)13-8-14(29(33,34)35)10-16(32)9-13)25(23-24(19)40(45-36)39-26(23)37)44-22-11-15(31)6-7-20(22)30/h2-12,45H,1H3,(H2,37,39)(H,38,41).

What are the key properties of methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate?

methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate has a molecular weight of 774.81 g/mol, XLogP of 8.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate is sourced from PubChem (CID 170615610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).