[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid

C23H24FN3O6S — CID 90705192

IUPAC[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
SMILESCOc1cc(CNCCc2ccccc2F)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1
InChIInChI=1S/C23H24FN3O6S/c1-32-21-12-16(13-25-11-10-17-4-2-3-5-19(17)24)6-8-20(21)33-22-9-7-18(14-26-22)23(28)27-15-34(29,30)31/h2-9,12,14,25H,10-11,13,15H2,1H3,(H,27,28)(H,29,30,31)
InChIKeyVRGKSTYRQMAYLB-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.93
Rot. Bonds11

About [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid

[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid (PubChem CID 90705192) has the molecular formula C23H24FN3O6S and a molecular weight of 489.53 g/mol. Its IUPAC name is [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
PubChem CID90705192
Molecular FormulaC23H24FN3O6S
Molecular Weight489.53 g/mol
Exact Mass489.14
IUPAC Name[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
SMILESCOc1cc(CNCCc2ccccc2F)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1
InChIInChI=1S/C23H24FN3O6S/c1-32-21-12-16(13-25-11-10-17-4-2-3-5-19(17)24)6-8-20(21)33-22-9-7-18(14-26-22)23(28)27-15-34(29,30)31/h2-9,12,14,25H,10-11,13,15H2,1H3,(H,27,28)(H,29,30,31)
InChIKeyVRGKSTYRQMAYLB-UHFFFAOYSA-N
XLogP2.93
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 87559416
[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 90748819
1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine
CID 89054451
methanesulfonic acid;6-[2-methoxy-4-(propylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 87561327
6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
CID 87560034
[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90867510
N-[2-[(2-fluorophenyl)methylamino]ethyl]-3,4-dimethoxybenzamide
CID 4612534
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38383800
N'-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985181
6-(4-bromophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46488695
6-(5-chloro-2-methoxyanilino)-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 109158583
6-[2-(2-fluorophenyl)ethylamino]-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109157138

Frequently Asked Questions

What is the IUPAC name of [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid (CID 90705192) is [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid is COc1cc(CNCCc2ccccc2F)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1.
What is the InChIKey of [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The InChIKey is VRGKSTYRQMAYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O6S/c1-32-21-12-16(13-25-11-10-17-4-2-3-5-19(17)24)6-8-20(21)33-22-9-7-18(14-26-22)23(28)27-15-34(29,30)31/h2-9,12,14,25H,10-11,13,15H2,1H3,(H,27,28)(H,29,30,31).
What are the key properties of [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid has a molecular weight of 489.53 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 90705192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).