tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine

C87H112BF5N16O11S — CID 165083224

About tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine

tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine (PubChem CID 165083224) has the molecular formula C87H112BF5N16O11S and a molecular weight of 1695.82 g/mol. Its IUPAC name is tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine.

Molecular Properties

• Compound Name: tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine
• PubChem CID: 165083224
• Molecular Formula: C87H112BF5N16O11S
• Molecular Weight: 1695.82 g/mol
• Exact Mass: 1694.84
• IUPAC Name: tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine
• SMILES: CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc(F)c(C#N)c2)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]nc(N)c3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3[nH]nc(N)c3c2)=NC1.C[C@@H]1CC[C@@H](c2ccc3[nH]nc(N)c3c2)NC1
• InChI: InChI=1S/C18H21FN2O2.C18H24N4O2.C13H15BFNO2.C13H18N4.C13H16N4.C12H18F3NO5S/c1-12-5-8-16(13-6-7-15(19)14(9-13)10-20)21(11-12)17(22)23-18(2,3)4;1-11-5-8-15(22(10-11)17(23)24-18(2,3)4)12-6-7-14-13(9-12)16(19)21-20-14;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16;2*1-8-2-4-11(15-7-8)9-3-5-12-10(6-9)13(14)17-16-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4/h6-9,12H,5,11H2,1-4H3;6-9,11H,5,10H2,1-4H3,(H3,19,20,21);5-7H,1-4H3;3,5-6,8,11,15H,2,4,7H2,1H3,(H3,14,16,17);3,5-6,8H,2,4,7H2,1H3,(H3,14,16,17);6,8H,5,7H2,1-4H3/t;;;8-,11+;;/m...1../s1
• InChIKey: VLUZVOXRBHXWBJ-CJKIQNTKSA-N
• XLogP: 17.62
• TPSA: 386.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.82
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine?

The IUPAC name of tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine (CID 165083224) is tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine.

What is the SMILES notation for tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine?

The canonical SMILES for tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine is CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc(F)c(C#N)c2)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]nc(N)c3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3[nH]nc(N)c3c2)=NC1.C[C@@H]1CC[C@@H](c2ccc3[nH]nc(N)c3c2)NC1.

What is the InChIKey of tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine?

The InChIKey is VLUZVOXRBHXWBJ-CJKIQNTKSA-N. The full InChI is InChI=1S/C18H21FN2O2.C18H24N4O2.C13H15BFNO2.C13H18N4.C13H16N4.C12H18F3NO5S/c1-12-5-8-16(13-6-7-15(19)14(9-13)10-20)21(11-12)17(22)23-18(2,3)4;1-11-5-8-15(22(10-11)17(23)24-18(2,3)4)12-6-7-14-13(9-12)16(19)21-20-14;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16;2*1-8-2-4-11(15-7-8)9-3-5-12-10(6-9)13(14)17-16-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4/h6-9,12H,5,11H2,1-4H3;6-9,11H,5,10H2,1-4H3,(H3,19,20,21);5-7H,1-4H3;3,5-6,8,11,15H,2,4,7H2,1H3,(H3,14,16,17);3,5-6,8H,2,4,7H2,1H3,(H3,14,16,17);6,8H,5,7H2,1-4H3/t;;;8-,11+;;/m...1../s1.

What are the key properties of tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine?

tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine has a molecular weight of 1695.82 g/mol, XLogP of 17.62, 7 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(3-amino-1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-(3-cyano-4-fluorophenyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-[(2S,5R)-5-methylpiperidin-2-yl]-1H-indazol-3-amine;5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazol-3-amine is sourced from PubChem (CID 165083224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).