tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane

C56H66BF7N14O9S — CID 158338990

IUPACtert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane
SMILESC.CC(C)(C)OC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2.CC(C)(C)OC(=O)N1C2C=C(c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)CC1CC2.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C
InChIInChI=1S/C24H25F2N7O2.C18H19BF2N6O2.C13H18F3NO5S.CH4/c1-24(2,3)35-23(34)32-15-7-8-16(32)10-13(9-15)14-11-17(21(27)28-12-14)22-29-30-31-33(22)19-6-4-5-18(25)20(19)26;1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22-23(19,20)13(14,15)16;/h4-6,9,11-12,15-16H,7-8,10H2,1-3H3,(H2,27,28);5-9H,1-4H3,(H2,22,23);6,8-9H,4-5,7H2,1-3H3;1H4
InChIKeyGQXWRGRWULONIY-UHFFFAOYSA-N
MW1255.10 g/mol
LogP9.57
Rot. Bonds8

About tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane

tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane (PubChem CID 158338990) has the molecular formula C56H66BF7N14O9S and a molecular weight of 1255.10 g/mol. Its IUPAC name is tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane.

Molecular Properties

Compound Nametert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane
PubChem CID158338990
Molecular FormulaC56H66BF7N14O9S
Molecular Weight1255.10 g/mol
Exact Mass1254.48
IUPAC Nametert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane
SMILESC.CC(C)(C)OC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2.CC(C)(C)OC(=O)N1C2C=C(c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)CC1CC2.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C
InChIInChI=1S/C24H25F2N7O2.C18H19BF2N6O2.C13H18F3NO5S.CH4/c1-24(2,3)35-23(34)32-15-7-8-16(32)10-13(9-15)14-11-17(21(27)28-12-14)22-29-30-31-33(22)19-6-4-5-18(25)20(19)26;1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22-23(19,20)13(14,15)16;/h4-6,9,11-12,15-16H,7-8,10H2,1-3H3,(H2,27,28);5-9H,1-4H3,(H2,22,23);6,8-9H,4-5,7H2,1-3H3;1H4
InChIKeyGQXWRGRWULONIY-UHFFFAOYSA-N
XLogP9.57
TPSA285.93 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.10
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane with MolForge

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Related Compounds

3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohex-3-en-1-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;bis((4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one);[4-(5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl)cyclohexen-1-yl] trifluoromethanesulfonate;3-[4-(6-fluoro-5-pyrimidin-2-yl-3-pyridinyl)cyclohex-3-en-1-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrimidine
CID 157203478
1-[5-[6-Amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]-2,2,2-trifluoroethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 157562278
Tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 160673777
1-[5-[6-Amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane
CID 158712367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?
The IUPAC name of tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane (CID 158338990) is tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane.
What is the SMILES notation for tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?
The canonical SMILES for tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane is C.CC(C)(C)OC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2.CC(C)(C)OC(=O)N1C2C=C(c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)CC1CC2.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.
What is the InChIKey of tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?
The InChIKey is GQXWRGRWULONIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2.C18H19BF2N6O2.C13H18F3NO5S.CH4/c1-24(2,3)35-23(34)32-15-7-8-16(32)10-13(9-15)14-11-17(21(27)28-12-14)22-29-30-31-33(22)19-6-4-5-18(25)20(19)26;1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22-23(19,20)13(14,15)16;/h4-6,9,11-12,15-16H,7-8,10H2,1-3H3,(H2,27,28);5-9H,1-4H3,(H2,22,23);6,8-9H,4-5,7H2,1-3H3;1H4.
What are the key properties of tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?
tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane has a molecular weight of 1255.10 g/mol, XLogP of 9.57, 8 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane is sourced from PubChem (CID 158338990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).