2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C23H15ClF3N3O4S — CID 167198789

IUPAC2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2cnc(Cl)c3ccccc23)c1
InChIInChI=1S/C23H15ClF3N3O4S/c1-35(32,33)15-6-4-5-14(10-15)30-21(31)18-9-13(23(25,26)27)11-29-22(18)34-19-12-28-20(24)17-8-3-2-7-16(17)19/h2-12H,1H3,(H,30,31)
InChIKeyDZIGEWHADCPZOA-UHFFFAOYSA-N
MW521.90 g/mol
LogP5.75
Rot. Bonds5

About 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 167198789) has the molecular formula C23H15ClF3N3O4S and a molecular weight of 521.90 g/mol. Its IUPAC name is 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID167198789
Molecular FormulaC23H15ClF3N3O4S
Molecular Weight521.90 g/mol
Exact Mass521.04
IUPAC Name2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2cnc(Cl)c3ccccc23)c1
InChIInChI=1S/C23H15ClF3N3O4S/c1-35(32,33)15-6-4-5-14(10-15)30-21(31)18-9-13(23(25,26)27)11-29-22(18)34-19-12-28-20(24)17-8-3-2-7-16(17)19/h2-12H,1H3,(H,30,31)
InChIKeyDZIGEWHADCPZOA-UHFFFAOYSA-N
XLogP5.75
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198447
N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167197826
2-imidazo[1,2-a]pyridin-7-yloxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199072
N-(3-methylsulfonylphenyl)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199074
2-[(4-fluoro-2-methylphenyl)methoxy]-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199071
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151756936
2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198263
3-[4-(fluoromethoxy)phenoxy]-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556624
N-(3-methylsulfonylphenyl)-3-[4-(2,2,2-trifluoroethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556602
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151322450

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 167198789) is 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2cnc(Cl)c3ccccc23)c1.
What is the InChIKey of 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is DZIGEWHADCPZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O4S/c1-35(32,33)15-6-4-5-14(10-15)30-21(31)18-9-13(23(25,26)27)11-29-22(18)34-19-12-28-20(24)17-8-3-2-7-16(17)19/h2-12H,1H3,(H,30,31).
What are the key properties of 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 521.90 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167198789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).