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

C29H31BrFN7O — CID 87433845

IUPAC6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine
SMILESCCCCc1nc2cc(Br)c(CF)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
InChIInChI=1S/C29H31BrFN7O/c1-4-6-11-27-32-25-16-24(30)26(17-31)33-29(25)37(27)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)28-34-35-36-38(28)19(3)39-5-2/h7-10,12-16,19H,4-6,11,17-18H2,1-3H3
InChIKeyRALPWTLTHHYZGQ-UHFFFAOYSA-N
MW592.52 g/mol
LogP6.93
Rot. Bonds11

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

6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 87433845) has the molecular formula C29H31BrFN7O and a molecular weight of 592.52 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine
PubChem CID87433845
Molecular FormulaC29H31BrFN7O
Molecular Weight592.52 g/mol
Exact Mass591.18
IUPAC Name6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine
SMILESCCCCc1nc2cc(Br)c(CF)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
InChIInChI=1S/C29H31BrFN7O/c1-4-6-11-27-32-25-16-24(30)26(17-31)33-29(25)37(27)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)28-34-35-36-38(28)19(3)39-5-2/h7-10,12-16,19H,4-6,11,17-18H2,1-3H3
InChIKeyRALPWTLTHHYZGQ-UHFFFAOYSA-N
XLogP6.93
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone
CID 22914907
2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22100352
[5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium
CID 54206893
[2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-phenylmethanol
CID 70814746
[2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol
CID 59609018
2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 95162353
2-butyl-5-(dimethoxymethyl)-6-pyridin-3-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22100347
2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine
CID 22100409
2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67943952
2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 51030762
1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one
CID 67910322
1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane
CID 160540081

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-(fluoromethyl)imidazo[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-(fluoromethyl)imidazo[4,5-b]pyridine (CID 87433845) is 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[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-(fluoromethyl)imidazo[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-(fluoromethyl)imidazo[4,5-b]pyridine is CCCCc1nc2cc(Br)c(CF)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-(fluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is RALPWTLTHHYZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrFN7O/c1-4-6-11-27-32-25-16-24(30)26(17-31)33-29(25)37(27)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)28-34-35-36-38(28)19(3)39-5-2/h7-10,12-16,19H,4-6,11,17-18H2,1-3H3.
What are the key properties of 6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine?
6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 592.52 g/mol, XLogP of 6.93, 11 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-(fluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 87433845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).