methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate

C23H14F8N2O10 — CID 137418656

About methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate

methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 137418656) has the molecular formula C23H14F8N2O10 and a molecular weight of 630.35 g/mol. Its IUPAC name is methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate
• PubChem CID: 137418656
• Molecular Formula: C23H14F8N2O10
• Molecular Weight: 630.35 g/mol
• Exact Mass: 630.05
• IUPAC Name: methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC(O)(O)O)ccc(OC(F)(F)F)c2F)ccn1
• InChI: InChI=1S/C23H14F8N2O10/c1-39-20(35)10-8-9(6-7-32-10)33-19(34)15-11(2-3-12(16(15)24)41-21(26,27)28)40-14-5-4-13(42-22(29,30)31)17(25)18(14)43-23(36,37)38/h2-8,36-38H,1H3,(H,32,33,34)
• InChIKey: HGTDACFTIPVTBK-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 165.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.35
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate (CID 137418656) is methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC(O)(O)O)ccc(OC(F)(F)F)c2F)ccn1.

What is the InChIKey of methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate?

The InChIKey is HGTDACFTIPVTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F8N2O10/c1-39-20(35)10-8-9(6-7-32-10)33-19(34)15-11(2-3-12(16(15)24)41-21(26,27)28)40-14-5-4-13(42-22(29,30)31)17(25)18(14)43-23(36,37)38/h2-8,36-38H,1H3,(H,32,33,34).

What are the key properties of methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate?

methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate has a molecular weight of 630.35 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 137418656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).