2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one

C13H12F4N2O — CID 118442255

IUPAC2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
SMILESCC(C)C(=O)c1cn([C@H](F)C(F)(F)F)c2ncccc12
InChIInChI=1S/C13H12F4N2O/c1-7(2)10(20)9-6-19(12(14)13(15,16)17)11-8(9)4-3-5-18-11/h3-7,12H,1-2H3/t12-/m0/s1
InChIKeyAODFTLOXZLALLA-LBPRGKRZSA-N
MW288.24 g/mol
LogP3.91
Rot. Bonds3

About 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one

2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one (PubChem CID 118442255) has the molecular formula C13H12F4N2O and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
PubChem CID118442255
Molecular FormulaC13H12F4N2O
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
SMILESCC(C)C(=O)c1cn([C@H](F)C(F)(F)F)c2ncccc12
InChIInChI=1S/C13H12F4N2O/c1-7(2)10(20)9-6-19(12(14)13(15,16)17)11-8(9)4-3-5-18-11/h3-7,12H,1-2H3/t12-/m0/s1
InChIKeyAODFTLOXZLALLA-LBPRGKRZSA-N
XLogP3.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one (CID 118442255) is 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one is CC(C)C(=O)c1cn([C@H](F)C(F)(F)F)c2ncccc12.
What is the InChIKey of 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The InChIKey is AODFTLOXZLALLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12F4N2O/c1-7(2)10(20)9-6-19(12(14)13(15,16)17)11-8(9)4-3-5-18-11/h3-7,12H,1-2H3/t12-/m0/s1.
What are the key properties of 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one has a molecular weight of 288.24 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one is sourced from PubChem (CID 118442255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).