2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone

C17H15F3N4O2 — CID 178095244

IUPAC2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESO=C(c1c[nH]c2nc(-c3cnn(C4CCCCO4)c3)ccc12)C(F)(F)F
InChIInChI=1S/C17H15F3N4O2/c18-17(19,20)15(25)12-8-21-16-11(12)4-5-13(23-16)10-7-22-24(9-10)14-3-1-2-6-26-14/h4-5,7-9,14H,1-3,6H2,(H,21,23)
InChIKeyNRLQLXYLXJVICS-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.87
Rot. Bonds3

About 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone

2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 178095244) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
PubChem CID178095244
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESO=C(c1c[nH]c2nc(-c3cnn(C4CCCCO4)c3)ccc12)C(F)(F)F
InChIInChI=1S/C17H15F3N4O2/c18-17(19,20)15(25)12-8-21-16-11(12)4-5-13(23-16)10-7-22-24(9-10)14-3-1-2-6-26-14/h4-5,7-9,14H,1-3,6H2,(H,21,23)
InChIKeyNRLQLXYLXJVICS-UHFFFAOYSA-N
XLogP3.87
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 178095244) is 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone is O=C(c1c[nH]c2nc(-c3cnn(C4CCCCO4)c3)ccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The InChIKey is NRLQLXYLXJVICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c18-17(19,20)15(25)12-8-21-16-11(12)4-5-13(23-16)10-7-22-24(9-10)14-3-1-2-6-26-14/h4-5,7-9,14H,1-3,6H2,(H,21,23).
What are the key properties of 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 364.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 178095244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).