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

C13H7F2N3O — CID 155236733

IUPAC4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole
SMILESC#Cc1cnc2[nH]cc(-c3ocnc3C(F)F)c2c1
InChIInChI=1S/C13H7F2N3O/c1-2-7-3-8-9(5-17-13(8)16-4-7)11-10(12(14)15)18-6-19-11/h1,3-6,12H,(H,16,17)
InChIKeyBUOGEQFZPWXTSJ-UHFFFAOYSA-N
MW259.22 g/mol
LogP3.14
Rot. Bonds2

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

4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole (PubChem CID 155236733) has the molecular formula C13H7F2N3O and a molecular weight of 259.22 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole
PubChem CID155236733
Molecular FormulaC13H7F2N3O
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole
SMILESC#Cc1cnc2[nH]cc(-c3ocnc3C(F)F)c2c1
InChIInChI=1S/C13H7F2N3O/c1-2-7-3-8-9(5-17-13(8)16-4-7)11-10(12(14)15)18-6-19-11/h1,3-6,12H,(H,16,17)
InChIKeyBUOGEQFZPWXTSJ-UHFFFAOYSA-N
XLogP3.14
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 53.14
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 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole?
The IUPAC name of 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole (CID 155236733) is 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole.
What is the SMILES notation for 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole?
The canonical SMILES for 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole is C#Cc1cnc2[nH]cc(-c3ocnc3C(F)F)c2c1.
What is the InChIKey of 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole?
The InChIKey is BUOGEQFZPWXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N3O/c1-2-7-3-8-9(5-17-13(8)16-4-7)11-10(12(14)15)18-6-19-11/h1,3-6,12H,(H,16,17).
What are the key properties of 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole?
4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole has a molecular weight of 259.22 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole is sourced from PubChem (CID 155236733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).