tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide

C80H111BBrF9N14O20S3 — CID 158133105

IUPACtert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide
SMILESCC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(N)nc2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)nc2)C1.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(Br)c2)C1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.O=S(=O)(N(c1ccccc1)C(F)(F)F)C(F)(F)F.O=S=O
InChIInChI=1S/C14H20BrN3O2.C14H21N3O2.C14H19N3O2.C11H17BN2O2.C10H14F3NO5S.C9H15NO3.C8H5F6NO2S.O2S/c1-14(2,3)20-13(19)18-5-4-9(8-18)10-6-11(15)12(16)17-7-10;2*1-14(2,3)19-13(18)17-7-6-11(9-17)10-4-5-12(15)16-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;9-7(10,11)15(6-4-2-1-3-5-6)18(16,17)8(12,13)14;1-3-2/h6-7,9H,4-5,8H2,1-3H3,(H2,16,17);4-5,8,11H,6-7,9H2,1-3H3,(H2,15,16);4-6,8H,7,9H2,1-3H3,(H2,15,16);5-7H,1-4H3,(H2,13,14);4H,5-6H2,1-3H3;4-6H2,1-3H3;1-5H;
InChIKeyFTAFSYHGFKFJDL-UHFFFAOYSA-N
MW1946.74 g/mol
LogP14.18
Rot. Bonds8

About tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide

tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide (PubChem CID 158133105) has the molecular formula C80H111BBrF9N14O20S3 and a molecular weight of 1946.74 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide.

Molecular Properties

Compound Nametert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide
PubChem CID158133105
Molecular FormulaC80H111BBrF9N14O20S3
Molecular Weight1946.74 g/mol
Exact Mass1944.64
IUPAC Nametert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide
SMILESCC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(N)nc2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)nc2)C1.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(Br)c2)C1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.O=S(=O)(N(c1ccccc1)C(F)(F)F)C(F)(F)F.O=S=O
InChIInChI=1S/C14H20BrN3O2.C14H21N3O2.C14H19N3O2.C11H17BN2O2.C10H14F3NO5S.C9H15NO3.C8H5F6NO2S.O2S/c1-14(2,3)20-13(19)18-5-4-9(8-18)10-6-11(15)12(16)17-7-10;2*1-14(2,3)19-13(18)17-7-6-11(9-17)10-4-5-12(15)16-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;9-7(10,11)15(6-4-2-1-3-5-6)18(16,17)8(12,13)14;1-3-2/h6-7,9H,4-5,8H2,1-3H3,(H2,16,17);4-5,8,11H,6-7,9H2,1-3H3,(H2,15,16);4-6,8H,7,9H2,1-3H3,(H2,15,16);5-7H,1-4H3,(H2,13,14);4H,5-6H2,1-3H3;4-6H2,1-3H3;1-5H;
InChIKeyFTAFSYHGFKFJDL-UHFFFAOYSA-N
XLogP14.18
TPSA453.76 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.74
LogP ≤ 514.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide with MolForge

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Related Compounds

3-bromo-5-pyrrolidin-3-ylpyridin-2-amine;tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;methyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide
CID 158134126
(4R)-3-[4-(6-amino-5-bromo-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;3-[4-(6-amino-3-pyridinyl)cyclohex-3-en-1-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(6-amino-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[4-(6-amino-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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 158449794
3-Bromo-5-(1-methylsulfonylpyrrolidin-3-yl)pyridin-2-amine;3-bromo-5-pyrrolidin-3-ylpyridin-2-amine;tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;methyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;[2,2,2-trifluoro-1-(trifluoromethylsulfonyl)ethyl]benzene
CID 160428041
3-Bromo-5-pyrrolidin-3-ylpyridin-2-amine;tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;[2,2,2-trifluoro-1-(trifluoromethylsulfonyl)ethyl]benzene
CID 161868660
CID 161876873
CID 161876873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide?
The IUPAC name of tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide (CID 158133105) is tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide.
What is the SMILES notation for tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide?
The canonical SMILES for tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide is CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(N)nc2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)nc2)C1.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(Br)c2)C1.CC1(C)OB(c2ccc(N)nc2)OC1(C)C.O=S(=O)(N(c1ccccc1)C(F)(F)F)C(F)(F)F.O=S=O.
What is the InChIKey of tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide?
The InChIKey is FTAFSYHGFKFJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2.C14H21N3O2.C14H19N3O2.C11H17BN2O2.C10H14F3NO5S.C9H15NO3.C8H5F6NO2S.O2S/c1-14(2,3)20-13(19)18-5-4-9(8-18)10-6-11(15)12(16)17-7-10;2*1-14(2,3)19-13(18)17-7-6-11(9-17)10-4-5-12(15)16-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;9-7(10,11)15(6-4-2-1-3-5-6)18(16,17)8(12,13)14;1-3-2/h6-7,9H,4-5,8H2,1-3H3,(H2,16,17);4-5,8,11H,6-7,9H2,1-3H3,(H2,15,16);4-6,8H,7,9H2,1-3H3,(H2,15,16);5-7H,1-4H3,(H2,13,14);4H,5-6H2,1-3H3;4-6H2,1-3H3;1-5H;.
What are the key properties of tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide?
tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide has a molecular weight of 1946.74 g/mol, XLogP of 14.18, 8 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(6-amino-3-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;sulfur dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethyl)methanesulfonamide is sourced from PubChem (CID 158133105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).