methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C16H11ClFN5O3 — CID 139444384

IUPACmethyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1c(F)ccc(Cl)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H11ClFN5O3/c1-26-16(25)13-10(18)3-2-9(17)14(13)20-15(24)11-4-5-12(22-21-11)23-7-6-19-8-23/h2-8H,1H3,(H,20,24)
InChIKeyYBXAERCUOWXFMG-UHFFFAOYSA-N
MW375.75 g/mol
LogP2.49
Rot. Bonds4

About methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 139444384) has the molecular formula C16H11ClFN5O3 and a molecular weight of 375.75 g/mol. Its IUPAC name is methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID139444384
Molecular FormulaC16H11ClFN5O3
Molecular Weight375.75 g/mol
Exact Mass375.05
IUPAC Namemethyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1c(F)ccc(Cl)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H11ClFN5O3/c1-26-16(25)13-10(18)3-2-9(17)14(13)20-15(24)11-4-5-12(22-21-11)23-7-6-19-8-23/h2-8H,1H3,(H,20,24)
InChIKeyYBXAERCUOWXFMG-UHFFFAOYSA-N
XLogP2.49
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 139444384) is methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1c(F)ccc(Cl)c1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is YBXAERCUOWXFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O3/c1-26-16(25)13-10(18)3-2-9(17)14(13)20-15(24)11-4-5-12(22-21-11)23-7-6-19-8-23/h2-8H,1H3,(H,20,24).
What are the key properties of methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 375.75 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 139444384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).