5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine

C26H17F3N2O2 — CID 59812124

IUPAC5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)Oc1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C26H17F3N2O2/c27-26(28,29)33-20-10-6-7-17(13-20)23-16-31-25-22(23)14-18(15-30-25)21-11-4-5-12-24(21)32-19-8-2-1-3-9-19/h1-16H,(H,30,31)
InChIKeyYJGZRGGVXZGMOR-UHFFFAOYSA-N
MW446.43 g/mol
LogP7.59
Rot. Bonds5

About 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine

5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59812124) has the molecular formula C26H17F3N2O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID59812124
Molecular FormulaC26H17F3N2O2
Molecular Weight446.43 g/mol
Exact Mass446.12
IUPAC Name5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)Oc1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C26H17F3N2O2/c27-26(28,29)33-20-10-6-7-17(13-20)23-16-31-25-22(23)14-18(15-30-25)21-11-4-5-12-24(21)32-19-8-2-1-3-9-19/h1-16H,(H,30,31)
InChIKeyYJGZRGGVXZGMOR-UHFFFAOYSA-N
XLogP7.59
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 59812124) is 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine is FC(F)(F)Oc1cccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.
What is the InChIKey of 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YJGZRGGVXZGMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O2/c27-26(28,29)33-20-10-6-7-17(13-20)23-16-31-25-22(23)14-18(15-30-25)21-11-4-5-12-24(21)32-19-8-2-1-3-9-19/h1-16H,(H,30,31).
What are the key properties of 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 446.43 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).