8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate

C50H46BBr2IN8O10 — CID 162189675

IUPAC8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate
SMILESBrc1cc(I)cn2ncnc12.COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Br)c4ncnn4c3)c2)cc1OC.COC(=O)c1ccc(NC(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1OC
InChIInChI=1S/C22H26BNO6.C22H17BrN4O4.C6H3BrIN3/c1-21(2)22(3,4)30-23(29-21)15-9-7-8-14(12-15)19(25)24-16-10-11-17(20(26)28-6)18(13-16)27-5;1-30-19-10-16(6-7-17(19)22(29)31-2)26-21(28)14-5-3-4-13(8-14)15-9-18(23)20-24-12-25-27(20)11-15;7-5-1-4(8)2-11-6(5)9-3-10-11/h7-13H,1-6H3,(H,24,25);3-12H,1-2H3,(H,26,28);1-3H
InChIKeyZQDAWXBORHDJKQ-UHFFFAOYSA-N
MW1216.49 g/mol
LogP9.34
Rot. Bonds10

About 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate

8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate (PubChem CID 162189675) has the molecular formula C50H46BBr2IN8O10 and a molecular weight of 1216.49 g/mol. Its IUPAC name is 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Name8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate
PubChem CID162189675
Molecular FormulaC50H46BBr2IN8O10
Molecular Weight1216.49 g/mol
Exact Mass1214.08
IUPAC Name8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate
SMILESBrc1cc(I)cn2ncnc12.COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Br)c4ncnn4c3)c2)cc1OC.COC(=O)c1ccc(NC(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1OC
InChIInChI=1S/C22H26BNO6.C22H17BrN4O4.C6H3BrIN3/c1-21(2)22(3,4)30-23(29-21)15-9-7-8-14(12-15)19(25)24-16-10-11-17(20(26)28-6)18(13-16)27-5;1-30-19-10-16(6-7-17(19)22(29)31-2)26-21(28)14-5-3-4-13(8-14)15-9-18(23)20-24-12-25-27(20)11-15;7-5-1-4(8)2-11-6(5)9-3-10-11/h7-13H,1-6H3,(H,24,25);3-12H,1-2H3,(H,26,28);1-3H
InChIKeyZQDAWXBORHDJKQ-UHFFFAOYSA-N
XLogP9.34
TPSA208.10 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.49
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate with MolForge

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Related Compounds

8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 158659019
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride
CID 71074053
N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
CID 123671374
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
3-bromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 79421204
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 67061305
methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 90206955
N-[4-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930622
N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171836608
N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-methoxybenzamide
CID 42737775

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate?
The IUPAC name of 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate (CID 162189675) is 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate.
What is the SMILES notation for 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate?
The canonical SMILES for 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate is Brc1cc(I)cn2ncnc12.COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Br)c4ncnn4c3)c2)cc1OC.COC(=O)c1ccc(NC(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1OC.
What is the InChIKey of 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate?
The InChIKey is ZQDAWXBORHDJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO6.C22H17BrN4O4.C6H3BrIN3/c1-21(2)22(3,4)30-23(29-21)15-9-7-8-14(12-15)19(25)24-16-10-11-17(20(26)28-6)18(13-16)27-5;1-30-19-10-16(6-7-17(19)22(29)31-2)26-21(28)14-5-3-4-13(8-14)15-9-18(23)20-24-12-25-27(20)11-15;7-5-1-4(8)2-11-6(5)9-3-10-11/h7-13H,1-6H3,(H,24,25);3-12H,1-2H3,(H,26,28);1-3H.
What are the key properties of 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate?
8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate has a molecular weight of 1216.49 g/mol, XLogP of 9.34, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 162189675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).