N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H17BrF3N5O — CID 123300877

IUPACN-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(Br)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C22H17BrF3N5O/c23-18-5-2-6-19(28-18)29-21(32)31-15-9-10-30(12-15)17-8-7-16(27-20(17)31)13-3-1-4-14(11-13)22(24,25)26/h1-8,11,15H,9-10,12H2,(H,28,29,32)
InChIKeyGDMUYRNODCDCLM-UHFFFAOYSA-N
MW504.31 g/mol
LogP5.56
Rot. Bonds2

About N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 123300877) has the molecular formula C22H17BrF3N5O and a molecular weight of 504.31 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID123300877
Molecular FormulaC22H17BrF3N5O
Molecular Weight504.31 g/mol
Exact Mass503.06
IUPAC NameN-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(Br)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C22H17BrF3N5O/c23-18-5-2-6-19(28-18)29-21(32)31-15-9-10-30(12-15)17-8-7-16(27-20(17)31)13-3-1-4-14(11-13)22(24,25)26/h1-8,11,15H,9-10,12H2,(H,28,29,32)
InChIKeyGDMUYRNODCDCLM-UHFFFAOYSA-N
XLogP5.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.31
LogP ≤ 55.56
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[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 123300877) is N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cccc(Br)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GDMUYRNODCDCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N5O/c23-18-5-2-6-19(28-18)29-21(32)31-15-9-10-30(12-15)17-8-7-16(27-20(17)31)13-3-1-4-14(11-13)22(24,25)26/h1-8,11,15H,9-10,12H2,(H,28,29,32).
What are the key properties of N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
N-(6-bromo-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 504.31 g/mol, XLogP of 5.56, 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[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 123300877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).