5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C74H76BBrN12O8 — CID 161224814

IUPAC5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1cccc(CNc2ccc(-c3ccc4c(c3)c(C)nn4C)cn2)c1.Cc1cccc(CNc2ccc(-c3ccc4c(cnn4C)c3)cn2)c1.Cc1cccc(CNc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1.Cc1nn(C)c2ccc(Br)cc12.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H22N4.C21H20N4.C19H25BN2O2.C9H9BrN2.3CO2/c1-15-5-4-6-17(11-15)13-23-22-10-8-19(14-24-22)18-7-9-21-20(12-18)16(2)25-26(21)3;1-15-4-3-5-16(10-15)12-22-21-9-7-18(13-23-21)17-6-8-20-19(11-17)14-24-25(20)2;1-14-7-6-8-15(11-14)12-21-17-10-9-16(13-22-17)20-23-18(2,3)19(4,5)24-20;1-6-8-5-7(10)3-4-9(8)12(2)11-6;3*2-1-3/h4-12,14H,13H2,1-3H3,(H,23,24);3-11,13-14H,12H2,1-2H3,(H,22,23);6-11,13H,12H2,1-5H3,(H,21,22);3-5H,1-2H3;;;
InChIKeyUXZBOJHQTYJKDX-UHFFFAOYSA-N
MW1352.21 g/mol
LogP13.62
Rot. Bonds12

About 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 161224814) has the molecular formula C74H76BBrN12O8 and a molecular weight of 1352.21 g/mol. Its IUPAC name is 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID161224814
Molecular FormulaC74H76BBrN12O8
Molecular Weight1352.21 g/mol
Exact Mass1350.52
IUPAC Name5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1cccc(CNc2ccc(-c3ccc4c(c3)c(C)nn4C)cn2)c1.Cc1cccc(CNc2ccc(-c3ccc4c(cnn4C)c3)cn2)c1.Cc1cccc(CNc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1.Cc1nn(C)c2ccc(Br)cc12.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H22N4.C21H20N4.C19H25BN2O2.C9H9BrN2.3CO2/c1-15-5-4-6-17(11-15)13-23-22-10-8-19(14-24-22)18-7-9-21-20(12-18)16(2)25-26(21)3;1-15-4-3-5-16(10-15)12-22-21-9-7-18(13-23-21)17-6-8-20-19(11-17)14-24-25(20)2;1-14-7-6-8-15(11-14)12-21-17-10-9-16(13-22-17)20-23-18(2,3)19(4,5)24-20;1-6-8-5-7(10)3-4-9(8)12(2)11-6;3*2-1-3/h4-12,14H,13H2,1-3H3,(H,23,24);3-11,13-14H,12H2,1-2H3,(H,22,23);6-11,13H,12H2,1-5H3,(H,21,22);3-5H,1-2H3;;;
InChIKeyUXZBOJHQTYJKDX-UHFFFAOYSA-N
XLogP13.62
TPSA249.10 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.21
LogP ≤ 513.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Related Compounds

2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158058204
1-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-phenylurea;4-bromonaphthalen-1-amine;1-(4-bromonaphthalen-1-yl)-3-phenylurea;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;tert-butyl N-[4-[8-amino-1-[4-(phenylcarbamoylamino)naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate;1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]urea
CID 157163396
tert-butyl N-[2-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)ethyl]carbamate;tert-butyl N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157226923
3-Bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157263702
5-Bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157362618
5-Bromo-4-methylpyridin-3-amine;4-methyl-5-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157371583
4-Bromopyridin-2-amine;4-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyridin-2-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157540700
tert-butyl N-[6-bromo-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-bromo-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157545661
dicesium;6-bromo-2-chloroquinoline;6-bromo-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)quinolin-2-amine;6-(2,7-dimethylindazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)quinolin-2-amine;2,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydride;oxido formate;N,2,2,6,6-pentamethylpiperidin-4-amine
CID 157550421
5-Bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157571457
tert-butyl 3-amino-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 3-bromo-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1H-indol-5-ylboronic acid
CID 157695920
5-Bromopyridin-3-amine;5-[1-(6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157819656

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 161224814) is 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is Cc1cccc(CNc2ccc(-c3ccc4c(c3)c(C)nn4C)cn2)c1.Cc1cccc(CNc2ccc(-c3ccc4c(cnn4C)c3)cn2)c1.Cc1cccc(CNc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1.Cc1nn(C)c2ccc(Br)cc12.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is UXZBOJHQTYJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4.C21H20N4.C19H25BN2O2.C9H9BrN2.3CO2/c1-15-5-4-6-17(11-15)13-23-22-10-8-19(14-24-22)18-7-9-21-20(12-18)16(2)25-26(21)3;1-15-4-3-5-16(10-15)12-22-21-9-7-18(13-23-21)17-6-8-20-19(11-17)14-24-25(20)2;1-14-7-6-8-15(11-14)12-21-17-10-9-16(13-22-17)20-23-18(2,3)19(4,5)24-20;1-6-8-5-7(10)3-4-9(8)12(2)11-6;3*2-1-3/h4-12,14H,13H2,1-3H3,(H,23,24);3-11,13-14H,12H2,1-2H3,(H,22,23);6-11,13H,12H2,1-5H3,(H,21,22);3-5H,1-2H3;;;.
What are the key properties of 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1352.21 g/mol, XLogP of 13.62, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethylindazole;tris(carbon dioxide);5-(1,3-dimethylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;5-(1-methylindazol-5-yl)-N-[(3-methylphenyl)methyl]pyridin-2-amine;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 161224814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).