3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid

C23H17ClFN3O4 — CID 122472396

IUPAC3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccccc2Cl)nc1-c1ccc(C#N)cc1F
InChIInChI=1S/C23H17ClFN3O4/c1-32-20-9-8-18(27-22(20)15-7-6-13(12-26)10-17(15)25)23(31)28-19(11-21(29)30)14-4-2-3-5-16(14)24/h2-10,19H,11H2,1H3,(H,28,31)(H,29,30)
InChIKeyYDOXDXHBKNPHAI-UHFFFAOYSA-N
MW453.86 g/mol
LogP4.37
Rot. Bonds7

About 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid

3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid (PubChem CID 122472396) has the molecular formula C23H17ClFN3O4 and a molecular weight of 453.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
PubChem CID122472396
Molecular FormulaC23H17ClFN3O4
Molecular Weight453.86 g/mol
Exact Mass453.09
IUPAC Name3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccccc2Cl)nc1-c1ccc(C#N)cc1F
InChIInChI=1S/C23H17ClFN3O4/c1-32-20-9-8-18(27-22(20)15-7-6-13(12-26)10-17(15)25)23(31)28-19(11-21(29)30)14-4-2-3-5-16(14)24/h2-10,19H,11H2,1H3,(H,28,31)(H,29,30)
InChIKeyYDOXDXHBKNPHAI-UHFFFAOYSA-N
XLogP4.37
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid (CID 122472396) is 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid is COc1ccc(C(=O)NC(CC(=O)O)c2ccccc2Cl)nc1-c1ccc(C#N)cc1F.
What is the InChIKey of 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is YDOXDXHBKNPHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4/c1-32-20-9-8-18(27-22(20)15-7-6-13(12-26)10-17(15)25)23(31)28-19(11-21(29)30)14-4-2-3-5-16(14)24/h2-10,19H,11H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid?
3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 453.86 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122472396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).