tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C17H19BrF3N5O2 — CID 153381932

IUPACtert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(C(F)(F)F)ccc(Br)n3n1)C2
InChIInChI=1S/C17H19BrF3N5O2/c1-16(2,3)28-15(27)25-9-6-10(25)8-24(7-9)14-22-13-11(17(19,20)21)4-5-12(18)26(13)23-14/h4-5,9-10H,6-8H2,1-3H3
InChIKeyIHLHJUOHZMLGQA-UHFFFAOYSA-N
MW462.27 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 153381932) has the molecular formula C17H19BrF3N5O2 and a molecular weight of 462.27 g/mol. Its IUPAC name is tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID153381932
Molecular FormulaC17H19BrF3N5O2
Molecular Weight462.27 g/mol
Exact Mass461.07
IUPAC Nametert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(C(F)(F)F)ccc(Br)n3n1)C2
InChIInChI=1S/C17H19BrF3N5O2/c1-16(2,3)28-15(27)25-9-6-10(25)8-24(7-9)14-22-13-11(17(19,20)21)4-5-12(18)26(13)23-14/h4-5,9-10H,6-8H2,1-3H3
InChIKeyIHLHJUOHZMLGQA-UHFFFAOYSA-N
XLogP3.71
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 150450955
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381919
tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 151455346
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381928
tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 150970432
tert-butyl 3-[2-[3-(5-azaspiro[2.3]hexan-5-yl)azetidin-1-yl]-7-bromo-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164904447
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 3-[7-bromo-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 159504508
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396269
tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 153381932) is tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(C(F)(F)F)ccc(Br)n3n1)C2.
What is the InChIKey of tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is IHLHJUOHZMLGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3N5O2/c1-16(2,3)28-15(27)25-9-6-10(25)8-24(7-9)14-22-13-11(17(19,20)21)4-5-12(18)26(13)23-14/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 462.27 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 153381932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).