2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid

C22H19ClFN3O4 — CID 110165495

IUPAC2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid
SMILESCOc1ccc(Nc2ncccc2C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H19ClFN3O4/c1-31-16-7-5-15(6-8-16)26-21-17(3-2-10-25-21)22(30)27(13-20(28)29)12-14-4-9-19(24)18(23)11-14/h2-11H,12-13H2,1H3,(H,25,26)(H,28,29)
InChIKeyPGYDFFFLALSXHT-UHFFFAOYSA-N
MW443.86 g/mol
LogP4.35
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid

2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid (PubChem CID 110165495) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid
PubChem CID110165495
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid
SMILESCOc1ccc(Nc2ncccc2C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H19ClFN3O4/c1-31-16-7-5-15(6-8-16)26-21-17(3-2-10-25-21)22(30)27(13-20(28)29)12-14-4-9-19(24)18(23)11-14/h2-11H,12-13H2,1H3,(H,25,26)(H,28,29)
InChIKeyPGYDFFFLALSXHT-UHFFFAOYSA-N
XLogP4.35
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,3-difluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid
CID 110165732
3-[[2-(4-methoxyanilino)pyridine-3-carbonyl]-(2-phenylethyl)amino]propanoic acid
CID 110077157
N-(3,4-dichlorophenyl)-2-(4-methoxyanilino)pyridine-3-carboxamide
CID 23632726
ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 122221600
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4071473
2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid
CID 110077185
4-(3-chloro-4-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109214551
2-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 44759391
2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60631218
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077100

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid (CID 110165495) is 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid is COc1ccc(Nc2ncccc2C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is PGYDFFFLALSXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c1-31-16-7-5-15(6-8-16)26-21-17(3-2-10-25-21)22(30)27(13-20(28)29)12-14-4-9-19(24)18(23)11-14/h2-11H,12-13H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 443.86 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(4-methoxyanilino)pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 110165495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).