[2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate

C23H23BrFN3O4S — CID 167656831

IUPAC[2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Oc2ccc(N3CCCCC3)nc2)nc(-c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C23H23BrFN3O4S/c1-33(29,30)31-15-16-9-21(17-11-18(24)13-19(25)12-17)27-23(10-16)32-20-5-6-22(26-14-20)28-7-3-2-4-8-28/h5-6,9-14H,2-4,7-8,15H2,1H3
InChIKeyRJOZXGDOECVQGO-UHFFFAOYSA-N
MW536.42 g/mol
LogP5.30
Rot. Bonds7

About [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate

[2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate (PubChem CID 167656831) has the molecular formula C23H23BrFN3O4S and a molecular weight of 536.42 g/mol. Its IUPAC name is [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate
PubChem CID167656831
Molecular FormulaC23H23BrFN3O4S
Molecular Weight536.42 g/mol
Exact Mass535.06
IUPAC Name[2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Oc2ccc(N3CCCCC3)nc2)nc(-c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C23H23BrFN3O4S/c1-33(29,30)31-15-16-9-21(17-11-18(24)13-19(25)12-17)27-23(10-16)32-20-5-6-22(26-14-20)28-7-3-2-4-8-28/h5-6,9-14H,2-4,7-8,15H2,1H3
InChIKeyRJOZXGDOECVQGO-UHFFFAOYSA-N
XLogP5.30
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate with MolForge

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Related Compounds

tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146241574
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-bromo-5-fluorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241079
[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl] methanesulfonate
CID 175108222
methyl 2-[1-[[2-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241648
ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
CID 146241343
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylsulfonylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide
CID 166583764
[6-(3,5-dichlorophenyl)-3-fluoro-2-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methanol
CID 167611313
tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146251789
methyl 2-chloro-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate
CID 167572425
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide
CID 166583770
1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
CID 146241345
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(4-methylsulfonylbutan-2-yl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241169

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate?
The IUPAC name of [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate (CID 167656831) is [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(Oc2ccc(N3CCCCC3)nc2)nc(-c2cc(F)cc(Br)c2)c1.
What is the InChIKey of [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate?
The InChIKey is RJOZXGDOECVQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O4S/c1-33(29,30)31-15-16-9-21(17-11-18(24)13-19(25)12-17)27-23(10-16)32-20-5-6-22(26-14-20)28-7-3-2-4-8-28/h5-6,9-14H,2-4,7-8,15H2,1H3.
What are the key properties of [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate?
[2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate has a molecular weight of 536.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-5-fluorophenyl)-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 167656831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).