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

C19H16Cl2FN5O3 — CID 121399088

IUPACethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate
SMILESCCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1
InChIInChI=1S/C19H16Cl2FN5O3/c1-2-30-19(29)14(11-3-12(22)7-23-6-11)8-24-18(28)17-15(20)4-13(5-16(17)21)27-9-25-26-10-27/h3-7,9-10,14H,2,8H2,1H3,(H,24,28)
InChIKeyVMKAADURJXEGIK-UHFFFAOYSA-N
MW452.27 g/mol
LogP3.18
Rot. Bonds7

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

ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate (PubChem CID 121399088) has the molecular formula C19H16Cl2FN5O3 and a molecular weight of 452.27 g/mol. Its IUPAC name is ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate
PubChem CID121399088
Molecular FormulaC19H16Cl2FN5O3
Molecular Weight452.27 g/mol
Exact Mass451.06
IUPAC Nameethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate
SMILESCCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1
InChIInChI=1S/C19H16Cl2FN5O3/c1-2-30-19(29)14(11-3-12(22)7-23-6-11)8-24-18(28)17-15(20)4-13(5-16(17)21)27-9-25-26-10-27/h3-7,9-10,14H,2,8H2,1H3,(H,24,28)
InChIKeyVMKAADURJXEGIK-UHFFFAOYSA-N
XLogP3.18
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate
CID 121399089
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-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399314
Ethyl 3-amino-2-(4-fluorophenyl)propanoate;ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate;hydrochloride
CID 121399193
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate
CID 121399206
Ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate
CID 121399318

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate?
The IUPAC name of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate (CID 121399088) is ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate is CCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1.
What is the InChIKey of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate?
The InChIKey is VMKAADURJXEGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN5O3/c1-2-30-19(29)14(11-3-12(22)7-23-6-11)8-24-18(28)17-15(20)4-13(5-16(17)21)27-9-25-26-10-27/h3-7,9-10,14H,2,8H2,1H3,(H,24,28).
What are the key properties of ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate?
ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate has a molecular weight of 452.27 g/mol, XLogP of 3.18, 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)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate is sourced from PubChem (CID 121399088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).