2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid

C58H41F9N6O9 — CID 158349458

IUPAC2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1.COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1.O=C(O)c1cccnc1Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C20H16F2N2O3.C19H11F5N2O3.C19H14F2N2O3/c1-2-27-14-6-3-5-12(9-14)13-10-16(21)18(17(22)11-13)24-19-15(20(25)26)7-4-8-23-19;20-14-8-11(10-3-1-4-12(7-10)29-19(22,23)24)9-15(21)16(14)26-17-13(18(27)28)5-2-6-25-17;1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h3-11H,2H2,1H3,(H,23,24)(H,25,26);1-9H,(H,25,26)(H,27,28);2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyGSDGHQGRQWPSCW-UHFFFAOYSA-N
MW1136.98 g/mol
LogP14.71
Rot. Bonds16

About 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid

2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid (PubChem CID 158349458) has the molecular formula C58H41F9N6O9 and a molecular weight of 1136.98 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
PubChem CID158349458
Molecular FormulaC58H41F9N6O9
Molecular Weight1136.98 g/mol
Exact Mass1136.28
IUPAC Name2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1.COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1.O=C(O)c1cccnc1Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C20H16F2N2O3.C19H11F5N2O3.C19H14F2N2O3/c1-2-27-14-6-3-5-12(9-14)13-10-16(21)18(17(22)11-13)24-19-15(20(25)26)7-4-8-23-19;20-14-8-11(10-3-1-4-12(7-10)29-19(22,23)24)9-15(21)16(14)26-17-13(18(27)28)5-2-6-25-17;1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h3-11H,2H2,1H3,(H,23,24)(H,25,26);1-9H,(H,25,26)(H,27,28);2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyGSDGHQGRQWPSCW-UHFFFAOYSA-N
XLogP14.71
TPSA214.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001136.98
LogP ≤ 514.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid (CID 158349458) is 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid is CCOc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1.COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1.O=C(O)c1cccnc1Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid?
The InChIKey is GSDGHQGRQWPSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3.C19H11F5N2O3.C19H14F2N2O3/c1-2-27-14-6-3-5-12(9-14)13-10-16(21)18(17(22)11-13)24-19-15(20(25)26)7-4-8-23-19;20-14-8-11(10-3-1-4-12(7-10)29-19(22,23)24)9-15(21)16(14)26-17-13(18(27)28)5-2-6-25-17;1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h3-11H,2H2,1H3,(H,23,24)(H,25,26);1-9H,(H,25,26)(H,27,28);2-10H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid?
2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid has a molecular weight of 1136.98 g/mol, XLogP of 14.71, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid;2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 158349458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).