5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate

C57H68BBrF11N9O10S — CID 165105867

IUPAC5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)NC1.CC1CC=C(c2ccc(C(F)F)nc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc(C(F)F)nc2)NC1.Cc1cc(NC(=O)C(=O)O)cnc1C.FC(F)c1ccc(Br)cn1.OB(O)c1ccc(C(F)F)nc1
InChIInChI=1S/C17H22F2N2O2.C12H16F2N2.C9H10N2O3.C7H10F3NO3S.C6H6BF2NO2.C6H4BrF2N/c1-11-5-8-14(12-6-7-13(15(18)19)20-9-12)21(10-11)16(22)23-17(2,3)4;1-8-2-4-10(15-6-8)9-3-5-11(12(13)14)16-7-9;1-5-3-7(4-10-6(5)2)11-8(12)9(13)14;1-5-2-3-6(11-4-5)14-15(12,13)7(8,9)10;8-6(9)5-2-1-4(3-10-5)7(11)12;7-4-1-2-5(6(8)9)10-3-4/h6-9,11,15H,5,10H2,1-4H3;3,5,7-8,10,12,15H,2,4,6H2,1H3;3-4H,1-2H3,(H,11,12)(H,13,14);3,5,11H,2,4H2,1H3;1-3,6,11-12H;1-3,6H
InChIKeyZCPBFRDVTDUHBH-UHFFFAOYSA-N
MW1370.98 g/mol
LogP12.24
Rot. Bonds10

About 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate

5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate (PubChem CID 165105867) has the molecular formula C57H68BBrF11N9O10S and a molecular weight of 1370.98 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
PubChem CID165105867
Molecular FormulaC57H68BBrF11N9O10S
Molecular Weight1370.98 g/mol
Exact Mass1369.39
IUPAC Name5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)NC1.CC1CC=C(c2ccc(C(F)F)nc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc(C(F)F)nc2)NC1.Cc1cc(NC(=O)C(=O)O)cnc1C.FC(F)c1ccc(Br)cn1.OB(O)c1ccc(C(F)F)nc1
InChIInChI=1S/C17H22F2N2O2.C12H16F2N2.C9H10N2O3.C7H10F3NO3S.C6H6BF2NO2.C6H4BrF2N/c1-11-5-8-14(12-6-7-13(15(18)19)20-9-12)21(10-11)16(22)23-17(2,3)4;1-8-2-4-10(15-6-8)9-3-5-11(12(13)14)16-7-9;1-5-3-7(4-10-6(5)2)11-8(12)9(13)14;1-5-2-3-6(11-4-5)14-15(12,13)7(8,9)10;8-6(9)5-2-1-4(3-10-5)7(11)12;7-4-1-2-5(6(8)9)10-3-4/h6-9,11,15H,5,10H2,1-4H3;3,5,7-8,10,12,15H,2,4,6H2,1H3;3-4H,1-2H3,(H,11,12)(H,13,14);3,5,11H,2,4H2,1H3;1-3,6,11-12H;1-3,6H
InChIKeyZCPBFRDVTDUHBH-UHFFFAOYSA-N
XLogP12.24
TPSA268.28 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001370.98
LogP ≤ 512.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

6-bromo-N-methylpyridin-3-amine;tert-butyl N-(6-bromo-3-pyridinyl)-N-methylcarbamate;tert-butyl 3-methyl-6-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-methyl-6-[(2S,5R)-5-methylpiperidin-2-yl]pyridin-3-amine;N-methyl-6-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridin-3-amine
CID 164981964
CID 164993456
CID 164993456
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;5-(5-methylpiperidin-2-yl)-2-(trifluoromethyl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 165047881
5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
CID 165109081
bis(N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5R)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;tert-butyl N-[5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid
CID 167627150

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate (CID 165105867) is 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate is CC1CC=C(OS(=O)(=O)C(F)(F)F)NC1.CC1CC=C(c2ccc(C(F)F)nc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc(C(F)F)nc2)NC1.Cc1cc(NC(=O)C(=O)O)cnc1C.FC(F)c1ccc(Br)cn1.OB(O)c1ccc(C(F)F)nc1.
What is the InChIKey of 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate?
The InChIKey is ZCPBFRDVTDUHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2.C12H16F2N2.C9H10N2O3.C7H10F3NO3S.C6H6BF2NO2.C6H4BrF2N/c1-11-5-8-14(12-6-7-13(15(18)19)20-9-12)21(10-11)16(22)23-17(2,3)4;1-8-2-4-10(15-6-8)9-3-5-11(12(13)14)16-7-9;1-5-3-7(4-10-6(5)2)11-8(12)9(13)14;1-5-2-3-6(11-4-5)14-15(12,13)7(8,9)10;8-6(9)5-2-1-4(3-10-5)7(11)12;7-4-1-2-5(6(8)9)10-3-4/h6-9,11,15H,5,10H2,1-4H3;3,5,7-8,10,12,15H,2,4,6H2,1H3;3-4H,1-2H3,(H,11,12)(H,13,14);3,5,11H,2,4H2,1H3;1-3,6,11-12H;1-3,6H.
What are the key properties of 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate?
5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate has a molecular weight of 1370.98 g/mol, XLogP of 12.24, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethyl)pyridine;tert-butyl 6-[6-(difluoromethyl)-3-pyridinyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-(difluoromethyl)-5-(5-methylpiperidin-2-yl)pyridine;[6-(difluoromethyl)-3-pyridinyl]boronic acid;2-[(5,6-dimethyl-3-pyridinyl)amino]-2-oxoacetic acid;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 165105867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).