7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine

C20H21ClF3N3 — CID 10046247

IUPAC7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine
SMILESCCCC(C)n1c(CC)nc2c(-c3ccc(C(F)(F)F)cc3Cl)ccnc21
InChIInChI=1S/C20H21ClF3N3/c1-4-6-12(3)27-17(5-2)26-18-15(9-10-25-19(18)27)14-8-7-13(11-16(14)21)20(22,23)24/h7-12H,4-6H2,1-3H3
InChIKeyWHXQWISAQXWJRL-UHFFFAOYSA-N
MW395.86 g/mol
LogP6.69
Rot. Bonds5

About 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine

7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine (PubChem CID 10046247) has the molecular formula C20H21ClF3N3 and a molecular weight of 395.86 g/mol. Its IUPAC name is 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine
PubChem CID10046247
Molecular FormulaC20H21ClF3N3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Name7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine
SMILESCCCC(C)n1c(CC)nc2c(-c3ccc(C(F)(F)F)cc3Cl)ccnc21
InChIInChI=1S/C20H21ClF3N3/c1-4-6-12(3)27-17(5-2)26-18-15(9-10-25-19(18)27)14-8-7-13(11-16(14)21)20(22,23)24/h7-12H,4-6H2,1-3H3
InChIKeyWHXQWISAQXWJRL-UHFFFAOYSA-N
XLogP6.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.86
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine?
The IUPAC name of 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine (CID 10046247) is 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine.
What is the SMILES notation for 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine?
The canonical SMILES for 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine is CCCC(C)n1c(CC)nc2c(-c3ccc(C(F)(F)F)cc3Cl)ccnc21.
What is the InChIKey of 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine?
The InChIKey is WHXQWISAQXWJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3/c1-4-6-12(3)27-17(5-2)26-18-15(9-10-25-19(18)27)14-8-7-13(11-16(14)21)20(22,23)24/h7-12H,4-6H2,1-3H3.
What are the key properties of 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine?
7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine has a molecular weight of 395.86 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 10046247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).