2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone

C13H11F3N4O — CID 138021655

IUPAC2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccnn1CC(F)(F)F)N1CCc2ncccc21
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)8-20-11(3-6-18-20)12(21)19-7-4-9-10(19)2-1-5-17-9/h1-3,5-6H,4,7-8H2
InChIKeyAUMSKUDBHONPHU-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.04
Rot. Bonds2

About 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone

2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone (PubChem CID 138021655) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
PubChem CID138021655
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccnn1CC(F)(F)F)N1CCc2ncccc21
InChIInChI=1S/C13H11F3N4O/c14-13(15,16)8-20-11(3-6-18-20)12(21)19-7-4-9-10(19)2-1-5-17-9/h1-3,5-6H,4,7-8H2
InChIKeyAUMSKUDBHONPHU-UHFFFAOYSA-N
XLogP2.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?
The IUPAC name of 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone (CID 138021655) is 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?
The canonical SMILES for 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone is O=C(c1ccnn1CC(F)(F)F)N1CCc2ncccc21.
What is the InChIKey of 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?
The InChIKey is AUMSKUDBHONPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O/c14-13(15,16)8-20-11(3-6-18-20)12(21)19-7-4-9-10(19)2-1-5-17-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone?
2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone has a molecular weight of 296.25 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydropyrrolo[3,2-b]pyridin-1-yl-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 138021655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).