5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine

C22H19FN4O2 — CID 90310668

IUPAC5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Oc2c(C3CCC3)ccc(-c3cnc4[nH]ccc4c3)c2F)ncn1
InChIInChI=1S/C22H19FN4O2/c1-28-18-10-19(27-12-26-18)29-21-17(13-3-2-4-13)6-5-16(20(21)23)15-9-14-7-8-24-22(14)25-11-15/h5-13H,2-4H2,1H3,(H,24,25)
InChIKeyYLMRGVOXOKLPQK-UHFFFAOYSA-N
MW390.42 g/mol
LogP5.23
Rot. Bonds5

About 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine

5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90310668) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90310668
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Oc2c(C3CCC3)ccc(-c3cnc4[nH]ccc4c3)c2F)ncn1
InChIInChI=1S/C22H19FN4O2/c1-28-18-10-19(27-12-26-18)29-21-17(13-3-2-4-13)6-5-16(20(21)23)15-9-14-7-8-24-22(14)25-11-15/h5-13H,2-4H2,1H3,(H,24,25)
InChIKeyYLMRGVOXOKLPQK-UHFFFAOYSA-N
XLogP5.23
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine (CID 90310668) is 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(Oc2c(C3CCC3)ccc(-c3cnc4[nH]ccc4c3)c2F)ncn1.
What is the InChIKey of 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YLMRGVOXOKLPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-28-18-10-19(27-12-26-18)29-21-17(13-3-2-4-13)6-5-16(20(21)23)15-9-14-7-8-24-22(14)25-11-15/h5-13H,2-4H2,1H3,(H,24,25).
What are the key properties of 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine?
5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 390.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclobutyl-2-fluoro-3-(6-methoxypyrimidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90310668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).