2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid

C50H41ClF2N8O6 — CID 161279604

IUPAC2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3ccncc3Cl)nc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccn3)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(F)c(F)c2)c(C(=O)O)c1
InChIInChI=1S/C19H17N3O2.C18H14ClN3O2.C13H10F2N2O2/c1-12-6-7-16(15(9-12)19(23)24)22-14-10-13(2)18(21-11-14)17-5-3-4-8-20-17;1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19;1-7-2-3-11(9(4-7)13(18)19)17-8-5-10(14)12(15)16-6-8/h3-11,22H,1-2H3,(H,23,24);2-10,22H,1H3,(H,23,24);2-6,17H,1H3,(H,18,19)
InChIKeyVEXDJESLUMOBOO-UHFFFAOYSA-N
MW923.38 g/mol
LogP11.86
Rot. Bonds11

About 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid

2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid (PubChem CID 161279604) has the molecular formula C50H41ClF2N8O6 and a molecular weight of 923.38 g/mol. Its IUPAC name is 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid
PubChem CID161279604
Molecular FormulaC50H41ClF2N8O6
Molecular Weight923.38 g/mol
Exact Mass922.28
IUPAC Name2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3ccncc3Cl)nc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccn3)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(F)c(F)c2)c(C(=O)O)c1
InChIInChI=1S/C19H17N3O2.C18H14ClN3O2.C13H10F2N2O2/c1-12-6-7-16(15(9-12)19(23)24)22-14-10-13(2)18(21-11-14)17-5-3-4-8-20-17;1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19;1-7-2-3-11(9(4-7)13(18)19)17-8-5-10(14)12(15)16-6-8/h3-11,22H,1-2H3,(H,23,24);2-10,22H,1H3,(H,23,24);2-6,17H,1H3,(H,18,19)
InChIKeyVEXDJESLUMOBOO-UHFFFAOYSA-N
XLogP11.86
TPSA212.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500923.38
LogP ≤ 511.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188115
2-[[6-(3-Chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188119
2-[[6-(2,6-Difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188384
5-Methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid
CID 25188662
2-[(5-Chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 46847428
2-[[6-(2-Chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847894
2-[[6-(2,4-Difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 57479018
2-((3'-Fluoro-3-methyl-[2,4'-bipyridin]-5-yl)amino)-5-methylbenzoic acid
CID 66695115
2-[[6-(3-Fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 66695116
2-(3'-Chloro-2,4'-bipyridin-5-ylamino)-5-methylbenzoic acid
CID 66766326
2-[[6-(2,3-Difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46908035
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid
CID 46913184

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid?
The IUPAC name of 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid (CID 161279604) is 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid?
The canonical SMILES for 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid is Cc1ccc(Nc2ccc(-c3ccncc3Cl)nc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccn3)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(F)c(F)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid?
The InChIKey is VEXDJESLUMOBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2.C18H14ClN3O2.C13H10F2N2O2/c1-12-6-7-16(15(9-12)19(23)24)22-14-10-13(2)18(21-11-14)17-5-3-4-8-20-17;1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19;1-7-2-3-11(9(4-7)13(18)19)17-8-5-10(14)12(15)16-6-8/h3-11,22H,1-2H3,(H,23,24);2-10,22H,1H3,(H,23,24);2-6,17H,1H3,(H,18,19).
What are the key properties of 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid?
2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid has a molecular weight of 923.38 g/mol, XLogP of 11.86, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;2-[(5,6-difluoro-3-pyridinyl)amino]-5-methylbenzoic acid;5-methyl-2-[(5-methyl-6-pyridin-2-yl-3-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 161279604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).