2-[2-chloro-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

C58H41ClF8N6O9 — CID 157143285

IUPAC2-[2-chloro-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
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1F.Cc1cc(Nc2ncccc2C(=O)O)ccc1-c1cccc(OC(F)(F)F)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H15F3N2O3.C19H12ClF3N2O3.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;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;1-26-16-6-2-4-12(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);1-10H,(H,24,25)(H,26,27);2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyAKKQYESCMREBPI-UHFFFAOYSA-N
MW1153.44 g/mol
LogP15.62
Rot. Bonds15

About 2-[2-chloro-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

2-[2-chloro-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 157143285) has the molecular formula C58H41ClF8N6O9 and a molecular weight of 1153.44 g/mol. Its IUPAC name is 2-[2-chloro-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.

Molecular Properties

Compound Name2-[2-chloro-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 CID157143285
Molecular FormulaC58H41ClF8N6O9
Molecular Weight1153.44 g/mol
Exact Mass1152.25
IUPAC Name2-[2-chloro-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
SMILESCOc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1F.Cc1cc(Nc2ncccc2C(=O)O)ccc1-c1cccc(OC(F)(F)F)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H15F3N2O3.C19H12ClF3N2O3.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;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;1-26-16-6-2-4-12(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);1-10H,(H,24,25)(H,26,27);2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyAKKQYESCMREBPI-UHFFFAOYSA-N
XLogP15.62
TPSA214.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.44
LogP ≤ 515.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[2-chloro-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 with MolForge

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Related Compounds

2-[4-(3-ethoxyphenyl)-2,5-difluoroanilino]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
CID 157470403
2-[2-fluoro-4-(2-fluoro-3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24986465
2-[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-3-carboxylic acid
CID 158575024
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
2-(3-methoxyanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632895
2-(5-fluoro-2-methoxyanilino)pyridine-3-carboxylic acid
CID 178064933
2-[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]anilino]-6-methylpyridine-3-carboxylic acid
CID 67977368
5-cyclopropyl-2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24988290
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115
2-(4-chloro-2-methoxy-5-methylanilino)-3-fluoropyridine-4-carboxylic acid
CID 105381743
2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
CID 24986825
2-[2-methoxy-5-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 178064922

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-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?
The IUPAC name of 2-[2-chloro-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 (CID 157143285) is 2-[2-chloro-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.
What is the SMILES notation for 2-[2-chloro-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?
The canonical SMILES for 2-[2-chloro-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 is COc1cccc(-c2ccc(Nc3ncccc3C(=O)O)c(F)c2)c1F.Cc1cc(Nc2ncccc2C(=O)O)ccc1-c1cccc(OC(F)(F)F)c1.O=C(O)c1cccnc1Nc1ccc(-c2cccc(OC(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-[2-chloro-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?
The InChIKey is AKKQYESCMREBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3.C19H12ClF3N2O3.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;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;1-26-16-6-2-4-12(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);1-10H,(H,24,25)(H,26,27);2-10H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-chloro-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?
2-[2-chloro-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 1153.44 g/mol, XLogP of 15.62, 15 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-(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 is sourced from PubChem (CID 157143285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).