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

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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).