ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate

C18H16Cl2FN5O2 — CID 121399314

IUPACethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate
SMILESCCOC(=O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1
InChIInChI=1S/C18H16Cl2FN5O2/c1-2-28-18(27)14(11-3-12(21)7-22-6-11)8-23-17-15(19)4-13(5-16(17)20)26-9-24-25-10-26/h3-7,9-10,14,23H,2,8H2,1H3
InChIKeyYQGFAYDHNFOYBM-UHFFFAOYSA-N
MW424.26 g/mol
LogP3.87
Rot. Bonds7

About ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate

ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate (PubChem CID 121399314) has the molecular formula C18H16Cl2FN5O2 and a molecular weight of 424.26 g/mol. Its IUPAC name is ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate
PubChem CID121399314
Molecular FormulaC18H16Cl2FN5O2
Molecular Weight424.26 g/mol
Exact Mass423.07
IUPAC Nameethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate
SMILESCCOC(=O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1
InChIInChI=1S/C18H16Cl2FN5O2/c1-2-28-18(27)14(11-3-12(21)7-22-6-11)8-23-17-15(19)4-13(5-16(17)20)26-9-24-25-10-26/h3-7,9-10,14,23H,2,8H2,1H3
InChIKeyYQGFAYDHNFOYBM-UHFFFAOYSA-N
XLogP3.87
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate 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-(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-(5-fluoro-3-pyridinyl)propanoic acid
CID 121399154
Ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate
CID 121399223
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
CID 121399191
Ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate
CID 121399204

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate?
The IUPAC name of ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate (CID 121399314) is ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate is CCOC(=O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1.
What is the InChIKey of ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate?
The InChIKey is YQGFAYDHNFOYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN5O2/c1-2-28-18(27)14(11-3-12(21)7-22-6-11)8-23-17-15(19)4-13(5-16(17)20)26-9-24-25-10-26/h3-7,9-10,14,23H,2,8H2,1H3.
What are the key properties of ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate?
ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate has a molecular weight of 424.26 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate is sourced from PubChem (CID 121399314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).