5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide

C17H17BrClF2N3O2S — CID 145388853

IUPAC5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide
SMILESCSCCN(C)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1Br
InChIInChI=1S/C17H17BrClF2N3O2S/c1-24(7-8-27-2)15-14(18)9-11(10-22-15)16(25)23-12-3-5-13(6-4-12)26-17(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,23,25)
InChIKeyCAOUYFPPKUAHRY-UHFFFAOYSA-N
MW480.76 g/mol
LogP5.06
Rot. Bonds8

About 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide (PubChem CID 145388853) has the molecular formula C17H17BrClF2N3O2S and a molecular weight of 480.76 g/mol. Its IUPAC name is 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide
PubChem CID145388853
Molecular FormulaC17H17BrClF2N3O2S
Molecular Weight480.76 g/mol
Exact Mass478.99
IUPAC Name5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide
SMILESCSCCN(C)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1Br
InChIInChI=1S/C17H17BrClF2N3O2S/c1-24(7-8-27-2)15-14(18)9-11(10-22-15)16(25)23-12-3-5-13(6-4-12)26-17(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,23,25)
InChIKeyCAOUYFPPKUAHRY-UHFFFAOYSA-N
XLogP5.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118919395
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 134506868
N-[4-[chloro(difluoro)methoxy]phenyl]-5,6-dimethylpyridine-3-carboxamide
CID 145388893
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-ethylpyridine-3-carboxamide
CID 123668156
5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrol-1-yl)pyridine-3-carboxamide
CID 156894881
5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 145388899
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118919405
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(methyl)amino]-5-[(E)-1-[3-(methylideneamino)-5-oxo-1,2-dihydropyrrol-4-yl]prop-1-en-2-yl]pyridine-3-carboxamide
CID 166662270
6-[2-hydroxyethyl(methyl)amino]-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 174819261
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide
CID 146458715
5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxyamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146186595
6-[methyl(propyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 134506867

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide (CID 145388853) is 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide is CSCCN(C)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1Br.
What is the InChIKey of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide?
The InChIKey is CAOUYFPPKUAHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF2N3O2S/c1-24(7-8-27-2)15-14(18)9-11(10-22-15)16(25)23-12-3-5-13(6-4-12)26-17(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,23,25).
What are the key properties of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide?
5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide has a molecular weight of 480.76 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(2-methylsulfanylethyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 145388853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).