methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate

C15H13BrFN3O4 — CID 170986050

IUPACmethyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCNC(=O)Nc1cc(Oc2cc(C(=O)OC)ccc2F)c(Br)cn1
InChIInChI=1S/C15H13BrFN3O4/c1-18-15(22)20-13-6-11(9(16)7-19-13)24-12-5-8(14(21)23-2)3-4-10(12)17/h3-7H,1-2H3,(H2,18,19,20,22)
InChIKeyGPMAKHOMQKHPTK-UHFFFAOYSA-N
MW398.19 g/mol
LogP3.31
Rot. Bonds4

About methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate

methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate (PubChem CID 170986050) has the molecular formula C15H13BrFN3O4 and a molecular weight of 398.19 g/mol. Its IUPAC name is methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate
PubChem CID170986050
Molecular FormulaC15H13BrFN3O4
Molecular Weight398.19 g/mol
Exact Mass397.01
IUPAC Namemethyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCNC(=O)Nc1cc(Oc2cc(C(=O)OC)ccc2F)c(Br)cn1
InChIInChI=1S/C15H13BrFN3O4/c1-18-15(22)20-13-6-11(9(16)7-19-13)24-12-5-8(14(21)23-2)3-4-10(12)17/h3-7H,1-2H3,(H2,18,19,20,22)
InChIKeyGPMAKHOMQKHPTK-UHFFFAOYSA-N
XLogP3.31
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea
CID 155511256
methyl 3-amino-4-(2,5-difluorophenoxy)benzoate
CID 63269620
N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-3-methylbenzamide
CID 79733912
methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
CID 122622859
methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
CID 114075085
methyl 3-[(5-bromopyridine-2-carbonyl)amino]-4-fluorobenzoate
CID 62953371
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate
CID 167475303
1-[4-(2-fluorophenoxy)-2-pyridinyl]-3-methylurea
CID 155512123
methyl 4-fluoro-3-(2-methylprop-2-enoxy)benzoate
CID 58566490
3-bromo-N-(5-bromo-4-methyl-2-pyridinyl)-4-methoxybenzamide
CID 79729860
4-amino-N-(5-bromo-4-methyl-2-pyridinyl)-3-fluorobenzamide
CID 79734700

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate (CID 170986050) is methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate is CNC(=O)Nc1cc(Oc2cc(C(=O)OC)ccc2F)c(Br)cn1.
What is the InChIKey of methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate?
The InChIKey is GPMAKHOMQKHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O4/c1-18-15(22)20-13-6-11(9(16)7-19-13)24-12-5-8(14(21)23-2)3-4-10(12)17/h3-7H,1-2H3,(H2,18,19,20,22).
What are the key properties of methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate?
methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate has a molecular weight of 398.19 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-bromo-2-(methylcarbamoylamino)-4-pyridinyl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 170986050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).