tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C23H24BrF3N4O3 — CID 157181048

IUPACtert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br
InChIInChI=1S/C23H24BrF3N4O3/c1-22(2,3)34-21(33)31-15-6-13(7-15)19(31)18(32)5-4-12-8-17(28-11-16(12)24)14-9-29-20(30-10-14)23(25,26)27/h8-11,13,15,19H,4-7H2,1-3H3
InChIKeyXEVNYAVBEHYKCW-UHFFFAOYSA-N
MW541.37 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 157181048) has the molecular formula C23H24BrF3N4O3 and a molecular weight of 541.37 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID157181048
Molecular FormulaC23H24BrF3N4O3
Molecular Weight541.37 g/mol
Exact Mass540.10
IUPAC Nametert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br
InChIInChI=1S/C23H24BrF3N4O3/c1-22(2,3)34-21(33)31-15-6-13(7-15)19(31)18(32)5-4-12-8-17(28-11-16(12)24)14-9-29-20(30-10-14)23(25,26)27/h8-11,13,15,19H,4-7H2,1-3H3
InChIKeyXEVNYAVBEHYKCW-UHFFFAOYSA-N
XLogP5.22
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.37
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 157181048) is tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.
What is the InChIKey of tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is XEVNYAVBEHYKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N4O3/c1-22(2,3)34-21(33)31-15-6-13(7-15)19(31)18(32)5-4-12-8-17(28-11-16(12)24)14-9-29-20(30-10-14)23(25,26)27/h8-11,13,15,19H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 541.37 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 157181048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).