[2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate

C39H27F5N4O5 — CID 87589292

IUPAC[2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)OC(=O)c3cccnc3Nc3ccc(-c4cccc(OC(F)(F)F)c4)c(C)c3)c(F)c2)c1F
InChIInChI=1S/C39H27F5N4O5/c1-22-19-25(14-15-27(22)23-7-3-8-26(20-23)53-39(42,43)44)47-35-29(10-5-17-45-35)37(49)52-38(50)30-11-6-18-46-36(30)48-32-16-13-24(21-31(32)40)28-9-4-12-33(51-2)34(28)41/h3-21H,1-2H3,(H,45,47)(H,46,48)
InChIKeyOKSXLXUUPKFHJR-UHFFFAOYSA-N
MW726.66 g/mol
LogP9.79
Rot. Bonds10

About [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate

[2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate (PubChem CID 87589292) has the molecular formula C39H27F5N4O5 and a molecular weight of 726.66 g/mol. Its IUPAC name is [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
PubChem CID87589292
Molecular FormulaC39H27F5N4O5
Molecular Weight726.66 g/mol
Exact Mass726.19
IUPAC Name[2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)OC(=O)c3cccnc3Nc3ccc(-c4cccc(OC(F)(F)F)c4)c(C)c3)c(F)c2)c1F
InChIInChI=1S/C39H27F5N4O5/c1-22-19-25(14-15-27(22)23-7-3-8-26(20-23)53-39(42,43)44)47-35-29(10-5-17-45-35)37(49)52-38(50)30-11-6-18-46-36(30)48-32-16-13-24(21-31(32)40)28-9-4-12-33(51-2)34(28)41/h3-21H,1-2H3,(H,45,47)(H,46,48)
InChIKeyOKSXLXUUPKFHJR-UHFFFAOYSA-N
XLogP9.79
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.66
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The IUPAC name of [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate (CID 87589292) is [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate is COc1cccc(-c2ccc(Nc3ncccc3C(=O)OC(=O)c3cccnc3Nc3ccc(-c4cccc(OC(F)(F)F)c4)c(C)c3)c(F)c2)c1F.
What is the InChIKey of [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
The InChIKey is OKSXLXUUPKFHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F5N4O5/c1-22-19-25(14-15-27(22)23-7-3-8-26(20-23)53-39(42,43)44)47-35-29(10-5-17-45-35)37(49)52-38(50)30-11-6-18-46-36(30)48-32-16-13-24(21-31(32)40)28-9-4-12-33(51-2)34(28)41/h3-21H,1-2H3,(H,45,47)(H,46,48).
What are the key properties of [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate?
[2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate has a molecular weight of 726.66 g/mol, XLogP of 9.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carbonyl] 2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 87589292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).