1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one

C19H25FN2O — CID 91010414

IUPAC1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one
SMILESCCC(F)c1cnc2c(c1)c(C(=O)C(C)C)c(C)n2C1CCC1
InChIInChI=1S/C19H25FN2O/c1-5-16(20)13-9-15-17(18(23)11(2)3)12(4)22(14-7-6-8-14)19(15)21-10-13/h9-11,14,16H,5-8H2,1-4H3
InChIKeyZUXDBEGGBJNXDI-UHFFFAOYSA-N
MW316.42 g/mol
LogP5.33
Rot. Bonds5

About 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one

1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one (PubChem CID 91010414) has the molecular formula C19H25FN2O and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one
PubChem CID91010414
Molecular FormulaC19H25FN2O
Molecular Weight316.42 g/mol
Exact Mass316.20
IUPAC Name1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one
SMILESCCC(F)c1cnc2c(c1)c(C(=O)C(C)C)c(C)n2C1CCC1
InChIInChI=1S/C19H25FN2O/c1-5-16(20)13-9-15-17(18(23)11(2)3)12(4)22(14-7-6-8-14)19(15)21-10-13/h9-11,14,16H,5-8H2,1-4H3
InChIKeyZUXDBEGGBJNXDI-UHFFFAOYSA-N
XLogP5.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.42
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one (CID 91010414) is 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one is CCC(F)c1cnc2c(c1)c(C(=O)C(C)C)c(C)n2C1CCC1.
What is the InChIKey of 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one?
The InChIKey is ZUXDBEGGBJNXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O/c1-5-16(20)13-9-15-17(18(23)11(2)3)12(4)22(14-7-6-8-14)19(15)21-10-13/h9-11,14,16H,5-8H2,1-4H3.
What are the key properties of 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one?
1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one has a molecular weight of 316.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclobutyl-5-(1-fluoropropyl)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 91010414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).