(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid

C15H12ClFN2O3 — CID 97259466

IUPAC(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cccnc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H12ClFN2O3/c16-11-4-3-9(6-12(11)17)13(7-14(20)21)19-15(22)10-2-1-5-18-8-10/h1-6,8,13H,7H2,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyQAWLJXOQJPBLSV-CYBMUJFWSA-N
MW322.72 g/mol
LogP2.82
Rot. Bonds5

About (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid

(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid (PubChem CID 97259466) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid
PubChem CID97259466
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cccnc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H12ClFN2O3/c16-11-4-3-9(6-12(11)17)13(7-14(20)21)19-15(22)10-2-1-5-18-8-10/h1-6,8,13H,7H2,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyQAWLJXOQJPBLSV-CYBMUJFWSA-N
XLogP2.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-(4-chloro-3-fluorophenyl)-2-(pyridine-3-carbonylamino)acetate
CID 97061708
(3R)-3-(4-chloro-3-fluorophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97337496
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
N-(4-chloro-3-fluorophenyl)pyridine-3-carboxamide
CID 47227911
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-fluoropyridine-4-carboxamide
CID 86800518
3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 120531613
3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120531611
methyl 3-(4-chlorophenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
CID 55633058
3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 75446014
N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
CID 113274720
(3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 99781236
N-[1-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 140591732

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid (CID 97259466) is (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)c1cccnc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid?
The InChIKey is QAWLJXOQJPBLSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c16-11-4-3-9(6-12(11)17)13(7-14(20)21)19-15(22)10-2-1-5-18-8-10/h1-6,8,13H,7H2,(H,19,22)(H,20,21)/t13-/m1/s1.
What are the key properties of (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid?
(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid has a molecular weight of 322.72 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid is sourced from PubChem (CID 97259466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).