3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid

C17H12Cl2FN5O3 — CID 121399154

IUPAC3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid
SMILESO=C(NCC(C(=O)O)c1cncc(F)c1)c1c(Cl)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C17H12Cl2FN5O3/c18-13-2-11(25-7-23-24-8-25)3-14(19)15(13)16(26)22-6-12(17(27)28)9-1-10(20)5-21-4-9/h1-5,7-8,12H,6H2,(H,22,26)(H,27,28)
InChIKeyFVYKDAJSUHTGDP-UHFFFAOYSA-N
MW424.22 g/mol
LogP2.71
Rot. Bonds6

About 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid

3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid (PubChem CID 121399154) has the molecular formula C17H12Cl2FN5O3 and a molecular weight of 424.22 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid
PubChem CID121399154
Molecular FormulaC17H12Cl2FN5O3
Molecular Weight424.22 g/mol
Exact Mass423.03
IUPAC Name3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid
SMILESO=C(NCC(C(=O)O)c1cncc(F)c1)c1c(Cl)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C17H12Cl2FN5O3/c18-13-2-11(25-7-23-24-8-25)3-14(19)15(13)16(26)22-6-12(17(27)28)9-1-10(20)5-21-4-9/h1-5,7-8,12H,6H2,(H,22,26)(H,27,28)
InChIKeyFVYKDAJSUHTGDP-UHFFFAOYSA-N
XLogP2.71
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid with MolForge

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Related Compounds

Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399088
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
CID 121399110
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid
CID 121399147
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
CID 121399251
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399314
3-[[2-Chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid
CID 121399164

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid (CID 121399154) is 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid is O=C(NCC(C(=O)O)c1cncc(F)c1)c1c(Cl)cc(-n2cnnc2)cc1Cl.
What is the InChIKey of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid?
The InChIKey is FVYKDAJSUHTGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN5O3/c18-13-2-11(25-7-23-24-8-25)3-14(19)15(13)16(26)22-6-12(17(27)28)9-1-10(20)5-21-4-9/h1-5,7-8,12H,6H2,(H,22,26)(H,27,28).
What are the key properties of 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid?
3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid has a molecular weight of 424.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid is sourced from PubChem (CID 121399154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).