2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone

C14H14F3N3O — CID 112533837

IUPAC2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone
SMILESO=C(n1cc(C2CCNCC2)c2ncccc21)C(F)(F)F
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)13(21)20-8-10(9-3-6-18-7-4-9)12-11(20)2-1-5-19-12/h1-2,5,8-9,18H,3-4,6-7H2
InChIKeyFXLBWCVERRQDNQ-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.71
Rot. Bonds1

About 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone

2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone (PubChem CID 112533837) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone
PubChem CID112533837
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone
SMILESO=C(n1cc(C2CCNCC2)c2ncccc21)C(F)(F)F
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)13(21)20-8-10(9-3-6-18-7-4-9)12-11(20)2-1-5-19-12/h1-2,5,8-9,18H,3-4,6-7H2
InChIKeyFXLBWCVERRQDNQ-UHFFFAOYSA-N
XLogP2.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone (CID 112533837) is 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone is O=C(n1cc(C2CCNCC2)c2ncccc21)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone?
The InChIKey is FXLBWCVERRQDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c15-14(16,17)13(21)20-8-10(9-3-6-18-7-4-9)12-11(20)2-1-5-19-12/h1-2,5,8-9,18H,3-4,6-7H2.
What are the key properties of 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone?
2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone has a molecular weight of 297.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone is sourced from PubChem (CID 112533837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).