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

C69H90BF3N12O9S — CID 164986032

IUPACtert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3[nH]ncc23)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccc3[nH]ncc23)=NC1.C[C@H]1CC[C@H](c2cccc3[nH]ncc23)NC1
InChIInChI=1S/C18H23N3O2.C13H17BN2O2.C13H17N3.C13H15N3.C12H18F3NO5S/c1-12-8-9-16(21(11-12)17(22)23-18(2,3)4)13-6-5-7-15-14(13)10-19-20-15;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;2*1-9-5-6-12(14-7-9)10-3-2-4-13-11(10)8-15-16-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4/h5-7,9-10,12H,8,11H2,1-4H3,(H,19,20);5-8H,1-4H3,(H,15,16);2-4,8-9,12,14H,5-7H2,1H3,(H,15,16);2-4,8-9H,5-7H2,1H3,(H,15,16);6,8H,5,7H2,1-4H3/t;;9-,12+;;/m..0../s1
InChIKeyGEDNQKCLPGKSJQ-PHYKCDFASA-N
MW1331.43 g/mol
LogP14.42
Rot. Bonds6

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

tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 164986032) has the molecular formula C69H90BF3N12O9S and a molecular weight of 1331.43 g/mol. Its IUPAC name is tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Nametert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID164986032
Molecular FormulaC69H90BF3N12O9S
Molecular Weight1331.43 g/mol
Exact Mass1330.67
IUPAC Nametert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3[nH]ncc23)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccc3[nH]ncc23)=NC1.C[C@H]1CC[C@H](c2cccc3[nH]ncc23)NC1
InChIInChI=1S/C18H23N3O2.C13H17BN2O2.C13H17N3.C13H15N3.C12H18F3NO5S/c1-12-8-9-16(21(11-12)17(22)23-18(2,3)4)13-6-5-7-15-14(13)10-19-20-15;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;2*1-9-5-6-12(14-7-9)10-3-2-4-13-11(10)8-15-16-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4/h5-7,9-10,12H,8,11H2,1-4H3,(H,19,20);5-8H,1-4H3,(H,15,16);2-4,8-9,12,14H,5-7H2,1H3,(H,15,16);2-4,8-9H,5-7H2,1H3,(H,15,16);6,8H,5,7H2,1-4H3/t;;9-,12+;;/m..0../s1
InChIKeyGEDNQKCLPGKSJQ-PHYKCDFASA-N
XLogP14.42
TPSA260.02 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.43
LogP ≤ 514.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole with MolForge

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Related Compounds

CID 165019510
CID 165019510
5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]indazole-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;tert-butyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;5-piperidin-2-yl-1H-indazole;5-(2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole
CID 165071651
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
5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl 7-methyl-5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]indazole-1-carboxylate;tert-butyl 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;7-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;7-methyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167640379
CID 165049597
CID 165049597
tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;3-fluoro-N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine;8-fluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;bis(sulfur dioxide)
CID 167671062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 164986032) is tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3[nH]ncc23)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccc3[nH]ncc23)=NC1.C[C@H]1CC[C@H](c2cccc3[nH]ncc23)NC1.
What is the InChIKey of tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is GEDNQKCLPGKSJQ-PHYKCDFASA-N. The full InChI is InChI=1S/C18H23N3O2.C13H17BN2O2.C13H17N3.C13H15N3.C12H18F3NO5S/c1-12-8-9-16(21(11-12)17(22)23-18(2,3)4)13-6-5-7-15-14(13)10-19-20-15;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;2*1-9-5-6-12(14-7-9)10-3-2-4-13-11(10)8-15-16-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4/h5-7,9-10,12H,8,11H2,1-4H3,(H,19,20);5-8H,1-4H3,(H,15,16);2-4,8-9,12,14H,5-7H2,1H3,(H,15,16);2-4,8-9H,5-7H2,1H3,(H,15,16);6,8H,5,7H2,1-4H3/t;;9-,12+;;/m..0../s1.
What are the key properties of tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 1331.43 g/mol, XLogP of 14.42, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1H-indazol-4-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;4-[(2R,5S)-5-methylpiperidin-2-yl]-1H-indazole;4-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 164986032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).