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

C21H21Cl2N5O4 — CID 121399206

IUPACethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate
SMILESCCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1ccc(OC)nc1
InChIInChI=1S/C21H21Cl2N5O4/c1-4-32-21(30)15(13-5-6-18(31-3)24-9-13)10-25-20(29)19-16(22)7-14(8-17(19)23)28-11-26-12(2)27-28/h5-9,11,15H,4,10H2,1-3H3,(H,25,29)
InChIKeyDYKHPVWGVHLZLX-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.36
Rot. Bonds8

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

ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate (PubChem CID 121399206) has the molecular formula C21H21Cl2N5O4 and a molecular weight of 478.34 g/mol. Its IUPAC name is ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate
PubChem CID121399206
Molecular FormulaC21H21Cl2N5O4
Molecular Weight478.34 g/mol
Exact Mass477.10
IUPAC Nameethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate
SMILESCCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1ccc(OC)nc1
InChIInChI=1S/C21H21Cl2N5O4/c1-4-32-21(30)15(13-5-6-18(31-3)24-9-13)10-25-20(29)19-16(22)7-14(8-17(19)23)28-11-26-12(2)27-28/h5-9,11,15H,4,10H2,1-3H3,(H,25,29)
InChIKeyDYKHPVWGVHLZLX-UHFFFAOYSA-N
XLogP3.36
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-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
Ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate
CID 121399107
Ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate
CID 121399204
3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid
CID 121399217
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid
CID 121399219
2,6-dichloro-N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-(6-methoxy-3-pyridinyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407245

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate?
The IUPAC name of ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate (CID 121399206) is ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate is CCOC(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1ccc(OC)nc1.
What is the InChIKey of ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate?
The InChIKey is DYKHPVWGVHLZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O4/c1-4-32-21(30)15(13-5-6-18(31-3)24-9-13)10-25-20(29)19-16(22)7-14(8-17(19)23)28-11-26-12(2)27-28/h5-9,11,15H,4,10H2,1-3H3,(H,25,29).
What are the key properties of ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate?
ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate has a molecular weight of 478.34 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 121399206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).