methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate

C18H18BrFN2O5 — CID 87316168

IUPACmethyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc(Br)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H18BrFN2O5/c1-18(2,3)27-17(24)22-15-9-11(8-14(19)21-15)26-13-7-10(20)5-6-12(13)16(23)25-4/h5-9H,1-4H3,(H,21,22,24)
InChIKeyOROOZKHDRRYGNA-UHFFFAOYSA-N
MW441.25 g/mol
LogP4.91
Rot. Bonds4

About methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate

methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate (PubChem CID 87316168) has the molecular formula C18H18BrFN2O5 and a molecular weight of 441.25 g/mol. Its IUPAC name is methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
PubChem CID87316168
Molecular FormulaC18H18BrFN2O5
Molecular Weight441.25 g/mol
Exact Mass440.04
IUPAC Namemethyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc(Br)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H18BrFN2O5/c1-18(2,3)27-17(24)22-15-9-11(8-14(19)21-15)26-13-7-10(20)5-6-12(13)16(23)25-4/h5-9H,1-4H3,(H,21,22,24)
InChIKeyOROOZKHDRRYGNA-UHFFFAOYSA-N
XLogP4.91
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate with MolForge

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Related Compounds

2-methoxy-N-[6-[(2-methoxybenzoyl)amino]pyridin-2-yl]benzamide
CID 1019237
N,N'-2,6-pyridinediylbis(2-ethoxybenzamide)
CID 1008983
2-[(2-fluorobenzyl)oxy]-N-(6-methyl-2-pyridinyl)benzamide
CID 973480
tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate
CID 21054907
N-[[5-(4-bromophenyl)-4,6-dimethyl-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide
CID 57167972
Methyl 2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
CID 67227482
Methyl 2-[(2-amino-5-bromo-4-pyridinyl)oxy]-4-fluorobenzoate
CID 67227997
Methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
CID 67228257
Methyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]oxy]-4-fluorobenzoate
CID 67228259
Methyl 2-(6-(tert-butoxycarbonylamino)pyridin-3-yloxy)-4-fluorobenzoate
CID 67228575
2-(2,6-Dibromo-pyridin-4-yloxy)-4-fluoro-benzoic acid methyl ester
CID 86642878
3-bromo-N-[4-methoxy-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]benzamide
CID 139951829

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate (CID 87316168) is methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1cc(Br)nc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The InChIKey is OROOZKHDRRYGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O5/c1-18(2,3)27-17(24)22-15-9-11(8-14(19)21-15)26-13-7-10(20)5-6-12(13)16(23)25-4/h5-9H,1-4H3,(H,21,22,24).
What are the key properties of methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate has a molecular weight of 441.25 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 87316168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).