tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C23H24F4N2O4S — CID 72678884

IUPACtert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c1)C2
InChIInChI=1S/C23H24F4N2O4S/c1-22(2,3)33-21(30)29-15-6-9-19(29)17(11-15)14-10-18(20(24)28-12-14)13-4-7-16(8-5-13)34(31,32)23(25,26)27/h4-5,7-8,10,12,15,17,19H,6,9,11H2,1-3H3
InChIKeyVQUQWIUGGFYFPL-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 72678884) has the molecular formula C23H24F4N2O4S and a molecular weight of 500.51 g/mol. Its IUPAC name is tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID72678884
Molecular FormulaC23H24F4N2O4S
Molecular Weight500.51 g/mol
Exact Mass500.14
IUPAC Nametert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c1)C2
InChIInChI=1S/C23H24F4N2O4S/c1-22(2,3)33-21(30)29-15-6-9-19(29)17(11-15)14-10-18(20(24)28-12-14)13-4-7-16(8-5-13)34(31,32)23(25,26)27/h4-5,7-8,10,12,15,17,19H,6,9,11H2,1-3H3
InChIKeyVQUQWIUGGFYFPL-UHFFFAOYSA-N
XLogP5.44
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-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 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 72678884) is tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c1)C2.
What is the InChIKey of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is VQUQWIUGGFYFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O4S/c1-22(2,3)33-21(30)29-15-6-9-19(29)17(11-15)14-10-18(20(24)28-12-14)13-4-7-16(8-5-13)34(31,32)23(25,26)27/h4-5,7-8,10,12,15,17,19H,6,9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 500.51 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 72678884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).