6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

C28H25F3N4O4S — CID 86274994

IUPAC6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CNCCc3ccc(S(N)(=O)=O)cc3)cc2)n1
InChIInChI=1S/C28H25F3N4O4S/c29-28(30,31)21-8-13-26(20(16-21)17-34-15-14-18-4-11-23(12-5-18)40(33,37)38)39-22-9-6-19(7-10-22)24-2-1-3-25(35-24)27(32)36/h1-13,16,34H,14-15,17H2,(H2,32,36)(H2,33,37,38)
InChIKeyOCNRDVUZDQUEGK-UHFFFAOYSA-N
MW570.59 g/mol
LogP4.64
Rot. Bonds10

About 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 86274994) has the molecular formula C28H25F3N4O4S and a molecular weight of 570.59 g/mol. Its IUPAC name is 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID86274994
Molecular FormulaC28H25F3N4O4S
Molecular Weight570.59 g/mol
Exact Mass570.15
IUPAC Name6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CNCCc3ccc(S(N)(=O)=O)cc3)cc2)n1
InChIInChI=1S/C28H25F3N4O4S/c29-28(30,31)21-8-13-26(20(16-21)17-34-15-14-18-4-11-23(12-5-18)40(33,37)38)39-22-9-6-19(7-10-22)24-2-1-3-25(35-24)27(32)36/h1-13,16,34H,14-15,17H2,(H2,32,36)(H2,33,37,38)
InChIKeyOCNRDVUZDQUEGK-UHFFFAOYSA-N
XLogP4.64
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide
CID 71522926
US10626112, Example 129
CID 122696016
4-[2-(2,6-dimethylphenoxy)-5-sulfamoylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155535301
6-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-2-carboxamide
CID 166632869
[6-[4-(4-Fluorophenoxy)phenyl]pyridin-2-yl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 56645959
(6-(4-(4-Fluorophenoxy)phenyl)pyridin-2-yl)(4-((3-(methylsulfonyl)phenyl)sulfonyl)piperazin-1-yl)methanone
CID 56645960
4-[4-[6-[4-(4-Fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 56646148
[6-[4-(4-Fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 56646349
[6-[4-(4-Fluorophenoxy)phenyl]pyridin-2-yl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 56646350
3-[4-[6-[4-(4-Fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 56646351
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide
CID 56646560
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carboxamide
CID 56646561

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 86274994) is 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CNCCc3ccc(S(N)(=O)=O)cc3)cc2)n1.
What is the InChIKey of 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is OCNRDVUZDQUEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4S/c29-28(30,31)21-8-13-26(20(16-21)17-34-15-14-18-4-11-23(12-5-18)40(33,37)38)39-22-9-6-19(7-10-22)24-2-1-3-25(35-24)27(32)36/h1-13,16,34H,14-15,17H2,(H2,32,36)(H2,33,37,38).
What are the key properties of 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 570.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86274994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).