3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone

C70H56Br6N10O10 — CID 167663430

IUPAC3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone
SMILES[2H]c1c(O)c([2H])c2nc(C(C)O)c(C(=O)c3cc(Br)c(C)c(Br)c3)n2c1[2H].[2H]c1c(O)c([2H])c2nc(C(C)O)c(C(=O)c3cc(Br)c(C)c(C#N)c3)n2c1[2H].[2H]c1c([2H])c([2H])n2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)O)nc2c1[2H].[2H]c1c([2H])c([2H])n2c(C(=O)c3cc(Br)c(C)c(C#N)c3)c(C(C)O)nc2c1[2H]
InChIInChI=1S/C18H14BrN3O3.C18H14BrN3O2.C17H14Br2N2O3.C17H14Br2N2O2/c1-9-12(8-20)5-11(6-14(9)19)18(25)17-16(10(2)23)21-15-7-13(24)3-4-22(15)17;1-10-13(9-20)7-12(8-14(10)19)18(24)17-16(11(2)23)21-15-5-3-4-6-22(15)17;1-8-12(18)5-10(6-13(8)19)17(24)16-15(9(2)22)20-14-7-11(23)3-4-21(14)16;1-9-12(18)7-11(8-13(9)19)17(23)16-15(10(2)22)20-14-5-3-4-6-21(14)16/h3-7,10,23-24H,1-2H3;3-8,11,23H,1-2H3;3-7,9,22-23H,1-2H3;3-8,10,22H,1-2H3/i3D,4D,7D;3D,4D,5D,6D;3D,4D,7D;3D,4D,5D,6D
InChIKeySGYBBCCBFXMABM-HQWVGSMSSA-N
MW1690.79 g/mol
LogP15.44
Rot. Bonds12

About 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone

3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone (PubChem CID 167663430) has the molecular formula C70H56Br6N10O10 and a molecular weight of 1690.79 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone.

Molecular Properties

Compound Name3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone
PubChem CID167663430
Molecular FormulaC70H56Br6N10O10
Molecular Weight1690.79 g/mol
Exact Mass1684.02
IUPAC Name3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone
SMILES[2H]c1c(O)c([2H])c2nc(C(C)O)c(C(=O)c3cc(Br)c(C)c(Br)c3)n2c1[2H].[2H]c1c(O)c([2H])c2nc(C(C)O)c(C(=O)c3cc(Br)c(C)c(C#N)c3)n2c1[2H].[2H]c1c([2H])c([2H])n2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)O)nc2c1[2H].[2H]c1c([2H])c([2H])n2c(C(=O)c3cc(Br)c(C)c(C#N)c3)c(C(C)O)nc2c1[2H]
InChIInChI=1S/C18H14BrN3O3.C18H14BrN3O2.C17H14Br2N2O3.C17H14Br2N2O2/c1-9-12(8-20)5-11(6-14(9)19)18(25)17-16(10(2)23)21-15-7-13(24)3-4-22(15)17;1-10-13(9-20)7-12(8-14(10)19)18(24)17-16(11(2)23)21-15-5-3-4-6-22(15)17;1-8-12(18)5-10(6-13(8)19)17(24)16-15(9(2)22)20-14-7-11(23)3-4-21(14)16;1-9-12(18)7-11(8-13(9)19)17(23)16-15(10(2)22)20-14-5-3-4-6-21(14)16/h3-7,10,23-24H,1-2H3;3-8,11,23H,1-2H3;3-7,9,22-23H,1-2H3;3-8,10,22H,1-2H3/i3D,4D,7D;3D,4D,5D,6D;3D,4D,7D;3D,4D,5D,6D
InChIKeySGYBBCCBFXMABM-HQWVGSMSSA-N
XLogP15.44
TPSA306.44 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001690.79
LogP ≤ 515.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone?
The IUPAC name of 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone (CID 167663430) is 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone.
What is the SMILES notation for 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone?
The canonical SMILES for 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone is [2H]c1c(O)c([2H])c2nc(C(C)O)c(C(=O)c3cc(Br)c(C)c(Br)c3)n2c1[2H].[2H]c1c(O)c([2H])c2nc(C(C)O)c(C(=O)c3cc(Br)c(C)c(C#N)c3)n2c1[2H].[2H]c1c([2H])c([2H])n2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)O)nc2c1[2H].[2H]c1c([2H])c([2H])n2c(C(=O)c3cc(Br)c(C)c(C#N)c3)c(C(C)O)nc2c1[2H].
What is the InChIKey of 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone?
The InChIKey is SGYBBCCBFXMABM-HQWVGSMSSA-N. The full InChI is InChI=1S/C18H14BrN3O3.C18H14BrN3O2.C17H14Br2N2O3.C17H14Br2N2O2/c1-9-12(8-20)5-11(6-14(9)19)18(25)17-16(10(2)23)21-15-7-13(24)3-4-22(15)17;1-10-13(9-20)7-12(8-14(10)19)18(24)17-16(11(2)23)21-15-5-3-4-6-22(15)17;1-8-12(18)5-10(6-13(8)19)17(24)16-15(9(2)22)20-14-7-11(23)3-4-21(14)16;1-9-12(18)7-11(8-13(9)19)17(23)16-15(10(2)22)20-14-5-3-4-6-21(14)16/h3-7,10,23-24H,1-2H3;3-8,11,23H,1-2H3;3-7,9,22-23H,1-2H3;3-8,10,22H,1-2H3/i3D,4D,7D;3D,4D,5D,6D;3D,4D,7D;3D,4D,5D,6D.
What are the key properties of 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone?
3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone has a molecular weight of 1690.79 g/mol, XLogP of 15.44, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone is sourced from PubChem (CID 167663430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).