ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate

C35H26F3N3O3 — CID 140869506

IUPACethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C35H26F3N3O3/c1-2-44-33(43)40-30-22-25(24-13-12-20-29(21-24)35(36,37)38)23-39-31(30)41(32(40)42)34(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-23H,2H2,1H3
InChIKeyBNXQZJNHPMHVRT-UHFFFAOYSA-N
MW593.61 g/mol
LogP7.73
Rot. Bonds6

About ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate

ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate (PubChem CID 140869506) has the molecular formula C35H26F3N3O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate
PubChem CID140869506
Molecular FormulaC35H26F3N3O3
Molecular Weight593.61 g/mol
Exact Mass593.19
IUPAC Nameethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C35H26F3N3O3/c1-2-44-33(43)40-30-22-25(24-13-12-20-29(21-24)35(36,37)38)23-39-31(30)41(32(40)42)34(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-23H,2H2,1H3
InChIKeyBNXQZJNHPMHVRT-UHFFFAOYSA-N
XLogP7.73
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridin-1-yl]acetic acid
CID 134489911
ethyl 2-[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-b]pyridin-1-yl]acetate
CID 134494024
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
3-methyl-1-(pyridin-2-ylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 134490036
2-[6-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]acetic acid
CID 155389957
ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537231
3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 134489973
2-[[3-hydroxy-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-N-methylacetamide
CID 68660883
6-(4-fluorophenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-tritylimidazo[4,5-b]pyridin-2-one
CID 140869574
ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537232
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate (CID 140869506) is ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate is CCOC(=O)n1c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate?
The InChIKey is BNXQZJNHPMHVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N3O3/c1-2-44-33(43)40-30-22-25(24-13-12-20-29(21-24)35(36,37)38)23-39-31(30)41(32(40)42)34(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-23H,2H2,1H3.
What are the key properties of ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate?
ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate has a molecular weight of 593.61 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[3-(trifluoromethyl)phenyl]-3-tritylimidazo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 140869506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).