2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid

C39H29F5N4O6 — CID 68825696

IUPAC2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1F.Cc1cc(Nc2ncccc2C(=O)O)ccc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3.C19H14F2N2O3/c1-12-10-14(25-18-17(19(26)27)6-3-9-24-18)7-8-16(12)13-4-2-5-15(11-13)28-20(21,22)23;1-26-16-6-2-4-12(17(16)21)11-7-8-15(14(20)10-11)23-18-13(19(24)25)5-3-9-22-18/h2-11H,1H3,(H,24,25)(H,26,27);2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyVWONQJXVRAUPKO-UHFFFAOYSA-N
MW744.67 g/mol
LogP9.87
Rot. Bonds10

About 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid

2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid (PubChem CID 68825696) has the molecular formula C39H29F5N4O6 and a molecular weight of 744.67 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
PubChem CID68825696
Molecular FormulaC39H29F5N4O6
Molecular Weight744.67 g/mol
Exact Mass744.20
IUPAC Name2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1F.Cc1cc(Nc2ncccc2C(=O)O)ccc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3.C19H14F2N2O3/c1-12-10-14(25-18-17(19(26)27)6-3-9-24-18)7-8-16(12)13-4-2-5-15(11-13)28-20(21,22)23;1-26-16-6-2-4-12(17(16)21)11-7-8-15(14(20)10-11)23-18-13(19(24)25)5-3-9-22-18/h2-11H,1H3,(H,24,25)(H,26,27);2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyVWONQJXVRAUPKO-UHFFFAOYSA-N
XLogP9.87
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.67
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid (CID 68825696) is 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid is COc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1F.Cc1cc(Nc2ncccc2C(=O)O)ccc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The InChIKey is VWONQJXVRAUPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3.C19H14F2N2O3/c1-12-10-14(25-18-17(19(26)27)6-3-9-24-18)7-8-16(12)13-4-2-5-15(11-13)28-20(21,22)23;1-26-16-6-2-4-12(17(16)21)11-7-8-15(14(20)10-11)23-18-13(19(24)25)5-3-9-22-18/h2-11H,1H3,(H,24,25)(H,26,27);2-10H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid has a molecular weight of 744.67 g/mol, XLogP of 9.87, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[3-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 68825696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).