methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate

C21H17FN4O4S — CID 42138399

IUPACmethyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)cc1
InChIInChI=1S/C21H17FN4O4S/c1-30-21(29)13-5-7-16(8-6-13)23-18(27)12-31-19-10-9-17(25-26-19)24-20(28)14-3-2-4-15(22)11-14/h2-11H,12H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyXFODGTUGWWHRTD-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.39
Rot. Bonds7

About methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate (PubChem CID 42138399) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
PubChem CID42138399
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Namemethyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)cc1
InChIInChI=1S/C21H17FN4O4S/c1-30-21(29)13-5-7-16(8-6-13)23-18(27)12-31-19-10-9-17(25-26-19)24-20(28)14-3-2-4-15(22)11-14/h2-11H,12H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyXFODGTUGWWHRTD-UHFFFAOYSA-N
XLogP3.39
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate (CID 42138399) is methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)cc1.
What is the InChIKey of methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is XFODGTUGWWHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c1-30-21(29)13-5-7-16(8-6-13)23-18(27)12-31-19-10-9-17(25-26-19)24-20(28)14-3-2-4-15(22)11-14/h2-11H,12H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 440.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[6-[(3-fluorobenzoyl)amino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 42138399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).