tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile

C72H76BBrN12O10 — CID 159970712

IUPACtert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
SMILESCC1(C)OB(c2ccc3cnn(-c4cccc(C#N)n4)c3c2)OC1(C)C.COc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1.COc1ccc(CN(Cc2cccc(Br)n2)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C33H32N6O4.C20H25BrN2O4.C19H19BN4O2/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31;1-20(2,3)27-19(24)23(13-15-7-6-8-18(21)22-15)12-14-9-10-16(25-4)11-17(14)26-5;1-18(2)19(3,4)26-20(25-18)14-9-8-13-12-22-24(16(13)10-14)17-7-5-6-15(11-21)23-17/h6-17,19H,20-21H2,1-5H3;6-11H,12-13H2,1-5H3;5-10,12H,1-4H3
InChIKeyOEMYPKVQQPBLNY-UHFFFAOYSA-N
MW1360.19 g/mol
LogP13.70
Rot. Bonds16

About tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile

tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile (PubChem CID 159970712) has the molecular formula C72H76BBrN12O10 and a molecular weight of 1360.19 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
PubChem CID159970712
Molecular FormulaC72H76BBrN12O10
Molecular Weight1360.19 g/mol
Exact Mass1358.51
IUPAC Nametert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
SMILESCC1(C)OB(c2ccc3cnn(-c4cccc(C#N)n4)c3c2)OC1(C)C.COc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1.COc1ccc(CN(Cc2cccc(Br)n2)C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C33H32N6O4.C20H25BrN2O4.C19H19BN4O2/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31;1-20(2,3)27-19(24)23(13-15-7-6-8-18(21)22-15)12-14-9-10-16(25-4)11-17(14)26-5;1-18(2)19(3,4)26-20(25-18)14-9-8-13-12-22-24(16(13)10-14)17-7-5-6-15(11-21)23-17/h6-17,19H,20-21H2,1-5H3;6-11H,12-13H2,1-5H3;5-10,12H,1-4H3
InChIKeyOEMYPKVQQPBLNY-UHFFFAOYSA-N
XLogP13.70
TPSA249.24 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.19
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile with MolForge

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Related Compounds

3-[Bis[(4-methoxyphenyl)methyl]amino]-5-bromobenzonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
CID 159193471
4-[Bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
CID 159549977
[6-[1-(6-Cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl-[(2,4-dimethoxyphenyl)methyl]carbamic acid
CID 118663780
tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 118670585
6-[6-[6-(aminomethyl)-2-pyridinyl]indazol-1-yl]pyridine-2-carbonitrile;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 159053515
2-bromo-6-[2-(2,4-dimethoxyphenyl)ethyl]pyrazine;N-[(2,4-dimethoxyphenyl)methyl]-6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyrazin-2-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 160467795
7-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 161379698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile?
The IUPAC name of tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile (CID 159970712) is tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile is CC1(C)OB(c2ccc3cnn(-c4cccc(C#N)n4)c3c2)OC1(C)C.COc1ccc(CN(Cc2cccc(-c3ccc4cnn(-c5cccc(C#N)n5)c4c3)n2)C(=O)OC(C)(C)C)c(OC)c1.COc1ccc(CN(Cc2cccc(Br)n2)C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile?
The InChIKey is OEMYPKVQQPBLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4.C20H25BrN2O4.C19H19BN4O2/c1-33(2,3)43-32(40)38(20-24-14-15-27(41-4)17-30(24)42-5)21-26-9-6-10-28(36-26)22-12-13-23-19-35-39(29(23)16-22)31-11-7-8-25(18-34)37-31;1-20(2,3)27-19(24)23(13-15-7-6-8-18(21)22-15)12-14-9-10-16(25-4)11-17(14)26-5;1-18(2)19(3,4)26-20(25-18)14-9-8-13-12-22-24(16(13)10-14)17-7-5-6-15(11-21)23-17/h6-17,19H,20-21H2,1-5H3;6-11H,12-13H2,1-5H3;5-10,12H,1-4H3.
What are the key properties of tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile?
tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile has a molecular weight of 1360.19 g/mol, XLogP of 13.70, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;tert-butyl N-[[6-[1-(6-cyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 159970712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).