tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide

C56H73BrN8O6 — CID 158459976

IUPACtert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc2cn[nH]c12.[2H]c1c([2H])c(C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1-n1cc2cccc(C(=O)NC(C)(C)C)c2n1.[2H]c1c([2H])c(C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1Br
InChIInChI=1S/C28H36N4O3.C16H22BrNO2.C12H15N3O/c1-27(2,3)29-25(33)23-11-7-9-21-18-32(30-24(21)23)22-14-12-19(13-15-22)20-10-8-16-31(17-20)26(34)35-28(4,5)6;1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12;1-12(2,3)14-11(16)9-6-4-5-8-7-13-15-10(8)9/h7,9,11-15,18,20H,8,10,16-17H2,1-6H3,(H,29,33);6-9,13H,4-5,10-11H2,1-3H3;4-7H,1-3H3,(H,13,15)(H,14,16)/i8D2,10D2,12D,13D,14D,15D,16D2,17D2,20D;4D2,5D2,6D,7D,8D,9D,10D2,11D2,13D;
InChIKeyHFAYBEMYSATUFJ-DXDBZVQJSA-N
MW1060.31 g/mol
LogP12.32
Rot. Bonds5

About tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide

tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide (PubChem CID 158459976) has the molecular formula C56H73BrN8O6 and a molecular weight of 1060.31 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide
PubChem CID158459976
Molecular FormulaC56H73BrN8O6
Molecular Weight1060.31 g/mol
Exact Mass1058.65
IUPAC Nametert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc2cn[nH]c12.[2H]c1c([2H])c(C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1-n1cc2cccc(C(=O)NC(C)(C)C)c2n1.[2H]c1c([2H])c(C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1Br
InChIInChI=1S/C28H36N4O3.C16H22BrNO2.C12H15N3O/c1-27(2,3)29-25(33)23-11-7-9-21-18-32(30-24(21)23)22-14-12-19(13-15-22)20-10-8-16-31(17-20)26(34)35-28(4,5)6;1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12;1-12(2,3)14-11(16)9-6-4-5-8-7-13-15-10(8)9/h7,9,11-15,18,20H,8,10,16-17H2,1-6H3,(H,29,33);6-9,13H,4-5,10-11H2,1-3H3;4-7H,1-3H3,(H,13,15)(H,14,16)/i8D2,10D2,12D,13D,14D,15D,16D2,17D2,20D;4D2,5D2,6D,7D,8D,9D,10D2,11D2,13D;
InChIKeyHFAYBEMYSATUFJ-DXDBZVQJSA-N
XLogP12.32
TPSA163.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.31
LogP ≤ 512.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 163488328
1H-indazol-7-yl-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 95215460
tert-butyl 6-[4-(7-carbamoylindazol-2-yl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 118017985
tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-1H-indazol-5-yl]piperazine-1-carboxylate
CID 164564377
methyl 2-(4-piperidin-4-ylphenyl)indazole-7-carboxylate
CID 44550352
tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)piperidine-1-carboxylate
CID 162467774
tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106637548
1H-indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162334687
N-(3-hydroxy-2,2,4-trimethylpentyl)-1H-indazole-7-carboxamide
CID 109380508
N'-methyl-N'-phenyl-1H-indazole-7-carbohydrazide
CID 69242941
2-[4-(5,5-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588348
4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158974779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide?
The IUPAC name of tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide (CID 158459976) is tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide.
What is the SMILES notation for tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide?
The canonical SMILES for tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide is CC(C)(C)NC(=O)c1cccc2cn[nH]c12.[2H]c1c([2H])c(C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1-n1cc2cccc(C(=O)NC(C)(C)C)c2n1.[2H]c1c([2H])c(C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1Br.
What is the InChIKey of tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide?
The InChIKey is HFAYBEMYSATUFJ-DXDBZVQJSA-N. The full InChI is InChI=1S/C28H36N4O3.C16H22BrNO2.C12H15N3O/c1-27(2,3)29-25(33)23-11-7-9-21-18-32(30-24(21)23)22-14-12-19(13-15-22)20-10-8-16-31(17-20)26(34)35-28(4,5)6;1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12;1-12(2,3)14-11(16)9-6-4-5-8-7-13-15-10(8)9/h7,9,11-15,18,20H,8,10,16-17H2,1-6H3,(H,29,33);6-9,13H,4-5,10-11H2,1-3H3;4-7H,1-3H3,(H,13,15)(H,14,16)/i8D2,10D2,12D,13D,14D,15D,16D2,17D2,20D;4D2,5D2,6D,7D,8D,9D,10D2,11D2,13D;.
What are the key properties of tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide?
tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide has a molecular weight of 1060.31 g/mol, XLogP of 12.32, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2,3,5,6-tetradeuteriophenyl)-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;tert-butyl 3-[4-[7-(tert-butylcarbamoyl)indazol-2-yl]-2,3,5,6-tetradeuteriophenyl]-2,2,3,4,4,5,5,6,6-nonadeuteriopiperidine-1-carboxylate;N-tert-butyl-1H-indazole-7-carboxamide is sourced from PubChem (CID 158459976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).