4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid

C20H14ClFN2O3 — CID 21354190

IUPAC4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid
SMILESNC(=O)C(c1cccc(-c2ccc(C(=O)O)cc2)n1)c1c(F)cccc1Cl
InChIInChI=1S/C20H14ClFN2O3/c21-13-3-1-4-14(22)17(13)18(19(23)25)16-6-2-5-15(24-16)11-7-9-12(10-8-11)20(26)27/h1-10,18H,(H2,23,25)(H,26,27)
InChIKeyVLTSSMKFQVTHAK-UHFFFAOYSA-N
MW384.79 g/mol
LogP3.86
Rot. Bonds5

About 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid

4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid (PubChem CID 21354190) has the molecular formula C20H14ClFN2O3 and a molecular weight of 384.79 g/mol. Its IUPAC name is 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid
PubChem CID21354190
Molecular FormulaC20H14ClFN2O3
Molecular Weight384.79 g/mol
Exact Mass384.07
IUPAC Name4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid
SMILESNC(=O)C(c1cccc(-c2ccc(C(=O)O)cc2)n1)c1c(F)cccc1Cl
InChIInChI=1S/C20H14ClFN2O3/c21-13-3-1-4-14(22)17(13)18(19(23)25)16-6-2-5-15(24-16)11-7-9-12(10-8-11)20(26)27/h1-10,18H,(H2,23,25)(H,26,27)
InChIKeyVLTSSMKFQVTHAK-UHFFFAOYSA-N
XLogP3.86
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid (CID 21354190) is 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid is NC(=O)C(c1cccc(-c2ccc(C(=O)O)cc2)n1)c1c(F)cccc1Cl.
What is the InChIKey of 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid?
The InChIKey is VLTSSMKFQVTHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O3/c21-13-3-1-4-14(22)17(13)18(19(23)25)16-6-2-5-15(24-16)11-7-9-12(10-8-11)20(26)27/h1-10,18H,(H2,23,25)(H,26,27).
What are the key properties of 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid?
4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid has a molecular weight of 384.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-amino-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 21354190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).