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

C19H17Cl2N5O4 — CID 121399219

IUPAC3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cn1
InChIInChI=1S/C19H17Cl2N5O4/c1-10-24-9-26(25-10)12-5-14(20)17(15(21)6-12)18(27)23-8-13(19(28)29)11-3-4-16(30-2)22-7-11/h3-7,9,13H,8H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyUXIHBIRAGUGPRU-UHFFFAOYSA-N
MW450.28 g/mol
LogP2.88
Rot. Bonds7

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

3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 121399219) has the molecular formula C19H17Cl2N5O4 and a molecular weight of 450.28 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid
PubChem CID121399219
Molecular FormulaC19H17Cl2N5O4
Molecular Weight450.28 g/mol
Exact Mass449.07
IUPAC Name3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cn1
InChIInChI=1S/C19H17Cl2N5O4/c1-10-24-9-26(25-10)12-5-14(20)17(15(21)6-12)18(27)23-8-13(19(28)29)11-3-4-16(30-2)22-7-11/h3-7,9,13H,8H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyUXIHBIRAGUGPRU-UHFFFAOYSA-N
XLogP2.88
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-Chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199062
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid
CID 121399109
Ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate
CID 121399204
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate
CID 121399206
3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid
CID 121399217

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid (CID 121399219) is 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid is COc1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cn1.
What is the InChIKey of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is UXIHBIRAGUGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O4/c1-10-24-9-26(25-10)12-5-14(20)17(15(21)6-12)18(27)23-8-13(19(28)29)11-3-4-16(30-2)22-7-11/h3-7,9,13H,8H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid?
3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 450.28 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 121399219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).