4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone

C37H32BrN9O2 — CID 157401741

IUPAC4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3c(c2)CN=C3)n1.CC(=O)c1cccc(-c2ccc3cnn(-c4cn(C)cn4)c3c2)n1.Cn1cnc(Br)c1
InChIInChI=1S/C18H15N5O.C15H12N2O.C4H5BrN2/c1-12(24)15-4-3-5-16(21-15)13-6-7-14-9-20-23(17(14)8-13)18-10-22(2)11-19-18;1-10(18)14-3-2-4-15(17-14)11-5-6-12-8-16-9-13(12)7-11;1-7-2-4(5)6-3-7/h3-11H,1-2H3;2-8H,9H2,1H3;2-3H,1H3
InChIKeyBNGCVOYNRACCFO-UHFFFAOYSA-N
MW714.63 g/mol
LogP7.09
Rot. Bonds5

About 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone

4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone (PubChem CID 157401741) has the molecular formula C37H32BrN9O2 and a molecular weight of 714.63 g/mol. Its IUPAC name is 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone
PubChem CID157401741
Molecular FormulaC37H32BrN9O2
Molecular Weight714.63 g/mol
Exact Mass713.19
IUPAC Name4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3c(c2)CN=C3)n1.CC(=O)c1cccc(-c2ccc3cnn(-c4cn(C)cn4)c3c2)n1.Cn1cnc(Br)c1
InChIInChI=1S/C18H15N5O.C15H12N2O.C4H5BrN2/c1-12(24)15-4-3-5-16(21-15)13-6-7-14-9-20-23(17(14)8-13)18-10-22(2)11-19-18;1-10(18)14-3-2-4-15(17-14)11-5-6-12-8-16-9-13(12)7-11;1-7-2-4(5)6-3-7/h3-11H,1-2H3;2-8H,9H2,1H3;2-3H,1H3
InChIKeyBNGCVOYNRACCFO-UHFFFAOYSA-N
XLogP7.09
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.63
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[[2-(dimethylamino)acetyl]amino]-1-methyl-N-[1-methyl-5-[2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 46906654
2,3-Dimethyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 49872178
(2S,4R)-1-(2-(3-acetyl-5-(2-methylimidazo[1, 2-a]pyridin-6-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126622874
(2S,4R)-1-(2-(5-(2-(1H-pyrazol-1-yl)pyrimidin-5-yl)-3-acetyl-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623140
(2S,4R)-1-(2-(3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623144
US10822352, Comp No. 655
CID 126623240
(2S,4R)-1-(2-(3-acetyl-5-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623246
3-acetyl-1-(2-((2S,4R)-2-((6-bromopyridin-2-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)-1H-indazole-6-carboxamide
CID 126623428
(2S,4R)-1-(2-(3-acetyl-5-(2-ethylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623439
(2S,4R)-1-(2-(3-acetyl-5-(imidazo[1,2-a]pyrimidin-3-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623474
(2S,4R)-1-(2-(3-acetyl-5-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642791
(2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642909

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone?
The IUPAC name of 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone (CID 157401741) is 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone.
What is the SMILES notation for 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone?
The canonical SMILES for 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone is CC(=O)c1cccc(-c2ccc3c(c2)CN=C3)n1.CC(=O)c1cccc(-c2ccc3cnn(-c4cn(C)cn4)c3c2)n1.Cn1cnc(Br)c1.
What is the InChIKey of 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone?
The InChIKey is BNGCVOYNRACCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O.C15H12N2O.C4H5BrN2/c1-12(24)15-4-3-5-16(21-15)13-6-7-14-9-20-23(17(14)8-13)18-10-22(2)11-19-18;1-10(18)14-3-2-4-15(17-14)11-5-6-12-8-16-9-13(12)7-11;1-7-2-4(5)6-3-7/h3-11H,1-2H3;2-8H,9H2,1H3;2-3H,1H3.
What are the key properties of 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone?
4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone has a molecular weight of 714.63 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylimidazole;1-[6-(3H-isoindol-5-yl)-2-pyridinyl]ethanone;1-[6-[1-(1-methylimidazol-4-yl)indazol-6-yl]-2-pyridinyl]ethanone is sourced from PubChem (CID 157401741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).