tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride

C41H47ClF2N4O6S2 — CID 159043040

IUPACtert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(C)(=O)=O)cc3)c1)C2.CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.Cl
InChIInChI=1S/C23H27FN2O4S.C18H19FN2O2S.ClH/c1-23(2,3)30-22(27)26-16-7-10-20(26)18(12-16)15-11-19(21(24)25-13-15)14-5-8-17(9-6-14)31(4,28)29;1-24(22,23)14-5-2-11(3-6-14)16-8-12(10-20-18(16)19)15-9-13-4-7-17(15)21-13;/h5-6,8-9,11,13,16,18,20H,7,10,12H2,1-4H3;2-3,5-6,8,10,13,15,17,21H,4,7,9H2,1H3;1H
InChIKeyUBEMMJSIPMDEJY-UHFFFAOYSA-N
MW829.43 g/mol
LogP7.87
Rot. Bonds6

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

tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 159043040) has the molecular formula C41H47ClF2N4O6S2 and a molecular weight of 829.43 g/mol. Its IUPAC name is tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID159043040
Molecular FormulaC41H47ClF2N4O6S2
Molecular Weight829.43 g/mol
Exact Mass828.26
IUPAC Nametert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(C)(=O)=O)cc3)c1)C2.CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.Cl
InChIInChI=1S/C23H27FN2O4S.C18H19FN2O2S.ClH/c1-23(2,3)30-22(27)26-16-7-10-20(26)18(12-16)15-11-19(21(24)25-13-15)14-5-8-17(9-6-14)31(4,28)29;1-24(22,23)14-5-2-11(3-6-14)16-8-12(10-20-18(16)19)15-9-13-4-7-17(15)21-13;/h5-6,8-9,11,13,16,18,20H,7,10,12H2,1-4H3;2-3,5-6,8,10,13,15,17,21H,4,7,9H2,1H3;1H
InChIKeyUBEMMJSIPMDEJY-UHFFFAOYSA-N
XLogP7.87
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.43
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride with MolForge

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Related Compounds

Tert-butyl 2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 72678884
2-(5-(4-Methane sulphonyl-phenyl)-6-fluoro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester
CID 89669920
tert-butyl (1R)-2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 89669923
Tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 159589514
tert-butyl (1R,4S)-2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 60195206
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid
CID 158067336
(4-Boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 159253900
4-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
CID 159742361
2-(Benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 161253671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (CID 159043040) is tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(C)(=O)=O)cc3)c1)C2.CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.Cl.
What is the InChIKey of tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is UBEMMJSIPMDEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S.C18H19FN2O2S.ClH/c1-23(2,3)30-22(27)26-16-7-10-20(26)18(12-16)15-11-19(21(24)25-13-15)14-5-8-17(9-6-14)31(4,28)29;1-24(22,23)14-5-2-11(3-6-14)16-8-12(10-20-18(16)19)15-9-13-4-7-17(15)21-13;/h5-6,8-9,11,13,16,18,20H,7,10,12H2,1-4H3;2-3,5-6,8,10,13,15,17,21H,4,7,9H2,1H3;1H.
What are the key properties of tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 829.43 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 159043040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).