2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone

C22H16BrClFN3O — CID 160625770

IUPAC2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone
SMILESCn1c(Cc2c(F)cccc2Cl)nc2cc(C(=O)Cc3ccc(Br)cc3)cnc21
InChIInChI=1S/C22H16BrClFN3O/c1-28-21(11-16-17(24)3-2-4-18(16)25)27-19-10-14(12-26-22(19)28)20(29)9-13-5-7-15(23)8-6-13/h2-8,10,12H,9,11H2,1H3
InChIKeyRHGWEDGGZGTEOX-UHFFFAOYSA-N
MW472.75 g/mol
LogP5.54
Rot. Bonds5

About 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone

2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone (PubChem CID 160625770) has the molecular formula C22H16BrClFN3O and a molecular weight of 472.75 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone
PubChem CID160625770
Molecular FormulaC22H16BrClFN3O
Molecular Weight472.75 g/mol
Exact Mass471.01
IUPAC Name2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone
SMILESCn1c(Cc2c(F)cccc2Cl)nc2cc(C(=O)Cc3ccc(Br)cc3)cnc21
InChIInChI=1S/C22H16BrClFN3O/c1-28-21(11-16-17(24)3-2-4-18(16)25)27-19-10-14(12-26-22(19)28)20(29)9-13-5-7-15(23)8-6-13/h2-8,10,12H,9,11H2,1H3
InChIKeyRHGWEDGGZGTEOX-UHFFFAOYSA-N
XLogP5.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone (CID 160625770) is 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone is Cn1c(Cc2c(F)cccc2Cl)nc2cc(C(=O)Cc3ccc(Br)cc3)cnc21.
What is the InChIKey of 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone?
The InChIKey is RHGWEDGGZGTEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClFN3O/c1-28-21(11-16-17(24)3-2-4-18(16)25)27-19-10-14(12-26-22(19)28)20(29)9-13-5-7-15(23)8-6-13/h2-8,10,12H,9,11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone?
2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone has a molecular weight of 472.75 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[2-[(2-chloro-6-fluorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 160625770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).