3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

C26H24BrN7 — CID 10768131

IUPAC3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C(=C(/Br)c2nn[nH]n2)c2ccccc2)cc1
InChIInChI=1S/C26H24BrN7/c1-4-21-29-24-16(2)14-17(3)28-26(24)34(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(27)25-30-32-33-31-25/h5-14H,4,15H2,1-3H3,(H,30,31,32,33)/b23-22+
InChIKeyVFKYGRAWMWVXPK-GHVJWSGMSA-N
MW514.43 g/mol
LogP5.48
Rot. Bonds6

About 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (PubChem CID 10768131) has the molecular formula C26H24BrN7 and a molecular weight of 514.43 g/mol. Its IUPAC name is 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
PubChem CID10768131
Molecular FormulaC26H24BrN7
Molecular Weight514.43 g/mol
Exact Mass513.13
IUPAC Name3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C(=C(/Br)c2nn[nH]n2)c2ccccc2)cc1
InChIInChI=1S/C26H24BrN7/c1-4-21-29-24-16(2)14-17(3)28-26(24)34(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(27)25-30-32-33-31-25/h5-14H,4,15H2,1-3H3,(H,30,31,32,33)/b23-22+
InChIKeyVFKYGRAWMWVXPK-GHVJWSGMSA-N
XLogP5.48
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?
The IUPAC name of 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (CID 10768131) is 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C(=C(/Br)c2nn[nH]n2)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?
The InChIKey is VFKYGRAWMWVXPK-GHVJWSGMSA-N. The full InChI is InChI=1S/C26H24BrN7/c1-4-21-29-24-16(2)14-17(3)28-26(24)34(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(27)25-30-32-33-31-25/h5-14H,4,15H2,1-3H3,(H,30,31,32,33)/b23-22+.
What are the key properties of 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?
3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine has a molecular weight of 514.43 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-bromo-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 10768131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).