1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide

C21H18BrF3N4O2 — CID 86711550

IUPAC1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCNC(=O)c1cn(C(C)c2ccc(Br)cn2)c(C)c(-c2ccnc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H18BrF3N4O2/c1-11(16-5-4-14(22)9-28-16)29-10-15(20(31)26-3)19(30)18(12(29)2)13-6-7-27-17(8-13)21(23,24)25/h4-11H,1-3H3,(H,26,31)
InChIKeyOEVACYYIAAHOSX-UHFFFAOYSA-N
MW495.30 g/mol
LogP4.36
Rot. Bonds4

About 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide

1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 86711550) has the molecular formula C21H18BrF3N4O2 and a molecular weight of 495.30 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
PubChem CID86711550
Molecular FormulaC21H18BrF3N4O2
Molecular Weight495.30 g/mol
Exact Mass494.06
IUPAC Name1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCNC(=O)c1cn(C(C)c2ccc(Br)cn2)c(C)c(-c2ccnc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H18BrF3N4O2/c1-11(16-5-4-14(22)9-28-16)29-10-15(20(31)26-3)19(30)18(12(29)2)13-6-7-27-17(8-13)21(23,24)25/h4-11H,1-3H3,(H,26,31)
InChIKeyOEVACYYIAAHOSX-UHFFFAOYSA-N
XLogP4.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide (CID 86711550) is 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide is CNC(=O)c1cn(C(C)c2ccc(Br)cn2)c(C)c(-c2ccnc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is OEVACYYIAAHOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O2/c1-11(16-5-4-14(22)9-28-16)29-10-15(20(31)26-3)19(30)18(12(29)2)13-6-7-27-17(8-13)21(23,24)25/h4-11H,1-3H3,(H,26,31).
What are the key properties of 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 495.30 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-pyridinyl)ethyl]-N,6-dimethyl-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 86711550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).