N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C23H19BrF3N5O — CID 130437121

IUPACN-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(Br)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2
InChIInChI=1S/C23H19BrF3N5O/c24-19-5-2-6-20(29-19)30-22(33)32-16-9-11-31(12-10-16)18-8-7-17(28-21(18)32)14-3-1-4-15(13-14)23(25,26)27/h1-8,13,16H,9-12H2,(H,29,30,33)
InChIKeyZRQXAVPFPMLKRW-UHFFFAOYSA-N
MW518.34 g/mol
LogP5.95
Rot. Bonds2

About N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 130437121) has the molecular formula C23H19BrF3N5O and a molecular weight of 518.34 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID130437121
Molecular FormulaC23H19BrF3N5O
Molecular Weight518.34 g/mol
Exact Mass517.07
IUPAC NameN-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(Br)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2
InChIInChI=1S/C23H19BrF3N5O/c24-19-5-2-6-20(29-19)30-22(33)32-16-9-11-31(12-10-16)18-8-7-17(28-21(18)32)14-3-1-4-15(13-14)23(25,26)27/h1-8,13,16H,9-12H2,(H,29,30,33)
InChIKeyZRQXAVPFPMLKRW-UHFFFAOYSA-N
XLogP5.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 130437121) is N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cccc(Br)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ZRQXAVPFPMLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N5O/c24-19-5-2-6-20(29-19)30-22(33)32-16-9-11-31(12-10-16)18-8-7-17(28-21(18)32)14-3-1-4-15(13-14)23(25,26)27/h1-8,13,16H,9-12H2,(H,29,30,33).
What are the key properties of N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 518.34 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 130437121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).