5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole

C13H6F3N3O — CID 155227533

IUPAC5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole
SMILESC#Cc1cnc2[nH]cc(-c3ocnc3C(F)(F)F)c2c1
InChIInChI=1S/C13H6F3N3O/c1-2-7-3-8-9(5-18-12(8)17-4-7)10-11(13(14,15)16)19-6-20-10/h1,3-6H,(H,17,18)
InChIKeyJIWSLQLCAIFAJN-UHFFFAOYSA-N
MW277.21 g/mol
LogP3.22
Rot. Bonds1

About 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole

5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole (PubChem CID 155227533) has the molecular formula C13H6F3N3O and a molecular weight of 277.21 g/mol. Its IUPAC name is 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole
PubChem CID155227533
Molecular FormulaC13H6F3N3O
Molecular Weight277.21 g/mol
Exact Mass277.05
IUPAC Name5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole
SMILESC#Cc1cnc2[nH]cc(-c3ocnc3C(F)(F)F)c2c1
InChIInChI=1S/C13H6F3N3O/c1-2-7-3-8-9(5-18-12(8)17-4-7)10-11(13(14,15)16)19-6-20-10/h1,3-6H,(H,17,18)
InChIKeyJIWSLQLCAIFAJN-UHFFFAOYSA-N
XLogP3.22
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole?
The IUPAC name of 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole (CID 155227533) is 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole.
What is the SMILES notation for 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole?
The canonical SMILES for 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole is C#Cc1cnc2[nH]cc(-c3ocnc3C(F)(F)F)c2c1.
What is the InChIKey of 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole?
The InChIKey is JIWSLQLCAIFAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O/c1-2-7-3-8-9(5-18-12(8)17-4-7)10-11(13(14,15)16)19-6-20-10/h1,3-6H,(H,17,18).
What are the key properties of 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole?
5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole has a molecular weight of 277.21 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(trifluoromethyl)-1,3-oxazole is sourced from PubChem (CID 155227533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).