6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine

C29H32BrN7O — CID 21472357

IUPAC6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine
SMILESCCCCc1nc2cc(Br)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
InChIInChI=1S/C29H32BrN7O/c1-5-7-12-27-32-26-17-25(30)19(3)31-29(26)36(27)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)28-33-34-35-37(28)20(4)38-6-2/h8-11,13-17,20H,5-7,12,18H2,1-4H3
InChIKeyFPVIVNOIRLSKKR-UHFFFAOYSA-N
MW574.53 g/mol
LogP6.77
Rot. Bonds10

About 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine

6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine (PubChem CID 21472357) has the molecular formula C29H32BrN7O and a molecular weight of 574.53 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine
PubChem CID21472357
Molecular FormulaC29H32BrN7O
Molecular Weight574.53 g/mol
Exact Mass573.19
IUPAC Name6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine
SMILESCCCCc1nc2cc(Br)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
InChIInChI=1S/C29H32BrN7O/c1-5-7-12-27-32-26-17-25(30)19(3)31-29(26)36(27)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)28-33-34-35-37(28)20(4)38-6-2/h8-11,13-17,20H,5-7,12,18H2,1-4H3
InChIKeyFPVIVNOIRLSKKR-UHFFFAOYSA-N
XLogP6.77
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine (CID 21472357) is 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine is CCCCc1nc2cc(Br)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1.
What is the InChIKey of 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine?
The InChIKey is FPVIVNOIRLSKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN7O/c1-5-7-12-27-32-26-17-25(30)19(3)31-29(26)36(27)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)28-33-34-35-37(28)20(4)38-6-2/h8-11,13-17,20H,5-7,12,18H2,1-4H3.
What are the key properties of 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine?
6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine has a molecular weight of 574.53 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 21472357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).