methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate

C28H24BrFN2O4 — CID 170708502

IUPACmethyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1CNc1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C28H24BrFN2O4/c1-34-28(33)22-15-24(30)23(29)14-21(22)16-31-25-12-13-26(35-17-19-8-4-2-5-9-19)32-27(25)36-18-20-10-6-3-7-11-20/h2-15,31H,16-18H2,1H3
InChIKeyFERJUZREJZPNRY-UHFFFAOYSA-N
MW551.41 g/mol
LogP6.54
Rot. Bonds10

About methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate

methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate (PubChem CID 170708502) has the molecular formula C28H24BrFN2O4 and a molecular weight of 551.41 g/mol. Its IUPAC name is methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate
PubChem CID170708502
Molecular FormulaC28H24BrFN2O4
Molecular Weight551.41 g/mol
Exact Mass550.09
IUPAC Namemethyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1CNc1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C28H24BrFN2O4/c1-34-28(33)22-15-24(30)23(29)14-21(22)16-31-25-12-13-26(35-17-19-8-4-2-5-9-19)32-27(25)36-18-20-10-6-3-7-11-20/h2-15,31H,16-18H2,1H3
InChIKeyFERJUZREJZPNRY-UHFFFAOYSA-N
XLogP6.54
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.41
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate with MolForge

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Related Compounds

4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
CID 103267517
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918
5-bromo-3-fluoro-2-methoxy-6-phenylmethoxypyridine
CID 67127321
tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 178100422
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 4-(benzylamino)-6-methoxypyridine-3-carboxylate
CID 149198292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate?
The IUPAC name of methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate (CID 170708502) is methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate?
The canonical SMILES for methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate is COC(=O)c1cc(F)c(Br)cc1CNc1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate?
The InChIKey is FERJUZREJZPNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN2O4/c1-34-28(33)22-15-24(30)23(29)14-21(22)16-31-25-12-13-26(35-17-19-8-4-2-5-9-19)32-27(25)36-18-20-10-6-3-7-11-20/h2-15,31H,16-18H2,1H3.
What are the key properties of methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate?
methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate has a molecular weight of 551.41 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate is sourced from PubChem (CID 170708502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).