N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide

C20H22BrF3N4O2S — CID 145360215

IUPACN-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(Br)cc2NC(=O)c2cnc(OCCS)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H22BrF3N4O2S/c1-27-4-6-28(7-5-27)17-3-2-13(21)10-16(17)26-19(29)14-12-25-18(30-8-9-31)11-15(14)20(22,23)24/h2-3,10-12,31H,4-9H2,1H3,(H,26,29)
InChIKeyKQVRCPOZZGFQDD-UHFFFAOYSA-N
MW519.39 g/mol
LogP4.18
Rot. Bonds6

About N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 145360215) has the molecular formula C20H22BrF3N4O2S and a molecular weight of 519.39 g/mol. Its IUPAC name is N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID145360215
Molecular FormulaC20H22BrF3N4O2S
Molecular Weight519.39 g/mol
Exact Mass518.06
IUPAC NameN-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(Br)cc2NC(=O)c2cnc(OCCS)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H22BrF3N4O2S/c1-27-4-6-28(7-5-27)17-3-2-13(21)10-16(17)26-19(29)14-12-25-18(30-8-9-31)11-15(14)20(22,23)24/h2-3,10-12,31H,4-9H2,1H3,(H,26,29)
InChIKeyKQVRCPOZZGFQDD-UHFFFAOYSA-N
XLogP4.18
TPSA57.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 137376332
N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
CID 150731625
6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 168679416
N-[2-(4-methylpiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51111953
CID 145360227
CID 145360227
(3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate
CID 169052308
N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
CID 138578347
[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
CID 145360108
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 168679414
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
5-bromo-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 176656250

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide (CID 145360215) is N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide is CN1CCN(c2ccc(Br)cc2NC(=O)c2cnc(OCCS)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KQVRCPOZZGFQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N4O2S/c1-27-4-6-28(7-5-27)17-3-2-13(21)10-16(17)26-19(29)14-12-25-18(30-8-9-31)11-15(14)20(22,23)24/h2-3,10-12,31H,4-9H2,1H3,(H,26,29).
What are the key properties of N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 519.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 145360215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).