2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid

C34H24F3N3O3 — CID 134489911

IUPAC2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C34H24F3N3O3/c35-34(36,37)28-18-10-11-23(19-28)24-20-29-31(38-21-24)40(32(43)39(29)22-30(41)42)33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-21H,22H2,(H,41,42)
InChIKeyDJXWFWLSYZWQPH-UHFFFAOYSA-N
MW579.58 g/mol
LogP6.81
Rot. Bonds7

About 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid

2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid (PubChem CID 134489911) has the molecular formula C34H24F3N3O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid
PubChem CID134489911
Molecular FormulaC34H24F3N3O3
Molecular Weight579.58 g/mol
Exact Mass579.18
IUPAC Name2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C34H24F3N3O3/c35-34(36,37)28-18-10-11-23(19-28)24-20-29-31(38-21-24)40(32(43)39(29)22-30(41)42)33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-21H,22H2,(H,41,42)
InChIKeyDJXWFWLSYZWQPH-UHFFFAOYSA-N
XLogP6.81
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid (CID 134489911) is 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid is O=C(O)Cn1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid?
The InChIKey is DJXWFWLSYZWQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N3O3/c35-34(36,37)28-18-10-11-23(19-28)24-20-29-31(38-21-24)40(32(43)39(29)22-30(41)42)33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-21H,22H2,(H,41,42).
What are the key properties of 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid?
2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid has a molecular weight of 579.58 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 134489911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).