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

C58H43ClF6N6O9 — CID 157114780

IUPAC2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(Cl)c2)c1.Cc1cc(-c2cccc(OC(F)(F)F)c2)ccc1Nc1ncccc1C(=O)O.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)F)c2)cc1F
InChIInChI=1S/C20H15F3N2O3.C19H15ClN2O3.C19H13F3N2O3/c1-12-10-14(13-4-2-5-15(11-13)28-20(21,22)23)7-8-17(12)25-18-16(19(26)27)6-3-9-24-18;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;20-15-10-12(11-3-1-4-13(9-11)27-19(21)22)6-7-16(15)24-17-14(18(25)26)5-2-8-23-17/h2-11H,1H3,(H,24,25)(H,26,27);2-11H,1H3,(H,21,22)(H,23,24);1-10,19H,(H,23,24)(H,25,26)
InChIKeyAHGOAYWKJDQCCA-UHFFFAOYSA-N
MW1117.46 g/mol
LogP15.18
Rot. Bonds16

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

2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid (PubChem CID 157114780) has the molecular formula C58H43ClF6N6O9 and a molecular weight of 1117.46 g/mol. Its IUPAC name is 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
PubChem CID157114780
Molecular FormulaC58H43ClF6N6O9
Molecular Weight1117.46 g/mol
Exact Mass1116.27
IUPAC Name2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(Cl)c2)c1.Cc1cc(-c2cccc(OC(F)(F)F)c2)ccc1Nc1ncccc1C(=O)O.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)F)c2)cc1F
InChIInChI=1S/C20H15F3N2O3.C19H15ClN2O3.C19H13F3N2O3/c1-12-10-14(13-4-2-5-15(11-13)28-20(21,22)23)7-8-17(12)25-18-16(19(26)27)6-3-9-24-18;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;20-15-10-12(11-3-1-4-13(9-11)27-19(21)22)6-7-16(15)24-17-14(18(25)26)5-2-8-23-17/h2-11H,1H3,(H,24,25)(H,26,27);2-11H,1H3,(H,21,22)(H,23,24);1-10,19H,(H,23,24)(H,25,26)
InChIKeyAHGOAYWKJDQCCA-UHFFFAOYSA-N
XLogP15.18
TPSA214.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.46
LogP ≤ 515.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid (CID 157114780) is 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid is COc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(Cl)c2)c1.Cc1cc(-c2cccc(OC(F)(F)F)c2)ccc1Nc1ncccc1C(=O)O.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)F)c2)cc1F.
What is the InChIKey of 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
The InChIKey is AHGOAYWKJDQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3.C19H15ClN2O3.C19H13F3N2O3/c1-12-10-14(13-4-2-5-15(11-13)28-20(21,22)23)7-8-17(12)25-18-16(19(26)27)6-3-9-24-18;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;20-15-10-12(11-3-1-4-13(9-11)27-19(21)22)6-7-16(15)24-17-14(18(25)26)5-2-8-23-17/h2-11H,1H3,(H,24,25)(H,26,27);2-11H,1H3,(H,21,22)(H,23,24);1-10,19H,(H,23,24)(H,25,26).
What are the key properties of 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid?
2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid has a molecular weight of 1117.46 g/mol, XLogP of 15.18, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid;2-[4-[3-(difluoromethoxy)phenyl]-2-fluoroanilino]pyridine-3-carboxylic acid;2-[2-methyl-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 157114780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).