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

C58H44F6N6O9 — CID 87588345

IUPAC2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1.COc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C20H17FN2O3.C19H12F4N2O3.C19H15FN2O3/c1-2-26-15-6-3-5-13(11-15)14-8-9-18(17(21)12-14)23-19-16(20(24)25)7-4-10-22-19;20-15-10-12(11-3-1-4-13(9-11)28-19(21,22)23)6-7-16(15)25-17-14(18(26)27)5-2-8-24-17;1-25-14-5-2-4-12(10-14)13-7-8-17(16(20)11-13)22-18-15(19(23)24)6-3-9-21-18/h3-12H,2H2,1H3,(H,22,23)(H,24,25);1-10H,(H,24,25)(H,26,27);2-11H,1H3,(H,21,22)(H,23,24)
InChIKeyPBHOIGKTJNMGLS-UHFFFAOYSA-N
MW1083.01 g/mol
LogP14.29
Rot. Bonds16

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

2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid (PubChem CID 87588345) has the molecular formula C58H44F6N6O9 and a molecular weight of 1083.01 g/mol. Its IUPAC name is 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
PubChem CID87588345
Molecular FormulaC58H44F6N6O9
Molecular Weight1083.01 g/mol
Exact Mass1082.31
IUPAC Name2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1.COc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C20H17FN2O3.C19H12F4N2O3.C19H15FN2O3/c1-2-26-15-6-3-5-13(11-15)14-8-9-18(17(21)12-14)23-19-16(20(24)25)7-4-10-22-19;20-15-10-12(11-3-1-4-13(9-11)28-19(21,22)23)6-7-16(15)25-17-14(18(26)27)5-2-8-24-17;1-25-14-5-2-4-12(10-14)13-7-8-17(16(20)11-13)22-18-15(19(23)24)6-3-9-21-18/h3-12H,2H2,1H3,(H,22,23)(H,24,25);1-10H,(H,24,25)(H,26,27);2-11H,1H3,(H,21,22)(H,23,24)
InChIKeyPBHOIGKTJNMGLS-UHFFFAOYSA-N
XLogP14.29
TPSA214.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.01
LogP ≤ 514.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid (CID 87588345) is 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid is CCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1.COc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The InChIKey is PBHOIGKTJNMGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3.C19H12F4N2O3.C19H15FN2O3/c1-2-26-15-6-3-5-13(11-15)14-8-9-18(17(21)12-14)23-19-16(20(24)25)7-4-10-22-19;20-15-10-12(11-3-1-4-13(9-11)28-19(21,22)23)6-7-16(15)25-17-14(18(26)27)5-2-8-24-17;1-25-14-5-2-4-12(10-14)13-7-8-17(16(20)11-13)22-18-15(19(23)24)6-3-9-21-18/h3-12H,2H2,1H3,(H,22,23)(H,24,25);1-10H,(H,24,25)(H,26,27);2-11H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid has a molecular weight of 1083.01 g/mol, XLogP of 14.29, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 87588345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).