tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C75H90BF7N10O16S — CID 165003673

IUPACtert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccccc2F)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccccc2F)NC1.C[C@H]1CC[C@H](c2ccccc2F)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.OB(O)c1ccccc1F
InChIInChI=1S/C20H21FN4O3.C17H22FNO2.C12H18F3NO5S.C12H16FN.C8H7N3O4.C6H6BFO2/c1-12-6-7-17(15-4-2-3-5-16(15)21)25(11-12)20(28)19(27)24-14-8-13(18(22)26)9-23-10-14;1-12-9-10-15(13-7-5-6-8-14(13)18)19(11-12)16(20)21-17(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-9-6-7-12(14-8-9)10-4-2-3-5-11(10)13;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;8-6-4-2-1-3-5(6)7(9)10/h2-5,8-10,12,17H,6-7,11H2,1H3,(H2,22,26)(H,24,27);5-8,10,12H,9,11H2,1-4H3;6,8H,5,7H2,1-4H3;2-5,9,12,14H,6-8H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15);1-4,9-10H/t12-,17+;;;;;/m0...../s1
InChIKeyIQEUTLMGIYCUIY-VOGHXCELSA-N
MW1563.46 g/mol
LogP11.27
Rot. Bonds10

About tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 165003673) has the molecular formula C75H90BF7N10O16S and a molecular weight of 1563.46 g/mol. Its IUPAC name is tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID165003673
Molecular FormulaC75H90BF7N10O16S
Molecular Weight1563.46 g/mol
Exact Mass1562.62
IUPAC Nametert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccccc2F)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccccc2F)NC1.C[C@H]1CC[C@H](c2ccccc2F)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.OB(O)c1ccccc1F
InChIInChI=1S/C20H21FN4O3.C17H22FNO2.C12H18F3NO5S.C12H16FN.C8H7N3O4.C6H6BFO2/c1-12-6-7-17(15-4-2-3-5-16(15)21)25(11-12)20(28)19(27)24-14-8-13(18(22)26)9-23-10-14;1-12-9-10-15(13-7-5-6-8-14(13)18)19(11-12)16(20)21-17(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-9-6-7-12(14-8-9)10-4-2-3-5-11(10)13;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;8-6-4-2-1-3-5(6)7(9)10/h2-5,8-10,12,17H,6-7,11H2,1H3,(H2,22,26)(H,24,27);5-8,10,12H,9,11H2,1-4H3;6,8H,5,7H2,1-4H3;2-5,9,12,14H,6-8H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15);1-4,9-10H/t12-,17+;;;;;/m0...../s1
InChIKeyIQEUTLMGIYCUIY-VOGHXCELSA-N
XLogP11.27
TPSA382.71 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001563.46
LogP ≤ 511.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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 tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164947932
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;5-[[2-[(2S,5S)-3,3-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164958452
tert-butyl 5-(difluoromethoxy)-2-phenylpiperidine-1-carboxylate;tert-butyl 5-hydroxy-2-phenylpiperidine-1-carboxylate;5-(difluoromethoxy)-2-phenylpiperidine;5-[[2-[(2R,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-(difluoromethoxy)-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;5-(2-oxopropanoylamino)pyridine-3-carboxamide
CID 164990231
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine
CID 165003185
CID 165005694
CID 165005694
CID 165011655
CID 165011655
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-5-methyl-2-phenylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 165028784
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
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;4-[(2S,5R)-5-methylpiperidin-2-yl]-N-(2,2,2-trifluoroethyl)aniline;5-[[2-[(2S,5S)-5-methyl-2-[4-(2,2,2-trifluoroethylamino)phenyl]cyclohexyl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2S,5R)-5-methyl-2-[4-(2,2,2-trifluoroethylamino)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[[2-[(2R,5S)-5-methyl-2-[4-(2,2,2-trifluoroethylamino)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 165055896
2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 165058501
5-[[2-oxo-2-[(2R,5S)-2-phenyl-5-(2,2,2-trifluoroethyl)piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide;5-[[2-oxo-2-[(2S,5S)-2-phenyl-5-(2,2,2-trifluoroethyl)piperidin-1-yl]acetyl]amino]pyridine-3-carboxamide
CID 165082493
Acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate
CID 165088789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 165003673) is tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccccc2F)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccccc2F)NC1.C[C@H]1CC[C@H](c2ccccc2F)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.OB(O)c1ccccc1F.
What is the InChIKey of tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is IQEUTLMGIYCUIY-VOGHXCELSA-N. The full InChI is InChI=1S/C20H21FN4O3.C17H22FNO2.C12H18F3NO5S.C12H16FN.C8H7N3O4.C6H6BFO2/c1-12-6-7-17(15-4-2-3-5-16(15)21)25(11-12)20(28)19(27)24-14-8-13(18(22)26)9-23-10-14;1-12-9-10-15(13-7-5-6-8-14(13)18)19(11-12)16(20)21-17(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-9-6-7-12(14-8-9)10-4-2-3-5-11(10)13;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;8-6-4-2-1-3-5(6)7(9)10/h2-5,8-10,12,17H,6-7,11H2,1H3,(H2,22,26)(H,24,27);5-8,10,12H,9,11H2,1-4H3;6,8H,5,7H2,1-4H3;2-5,9,12,14H,6-8H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15);1-4,9-10H/t12-,17+;;;;;/m0...../s1.
What are the key properties of tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 1563.46 g/mol, XLogP of 11.27, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-5-methylpiperidine;5-[[2-[(2R,5S)-2-(2-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 165003673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).