1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one

C25H29FN4O4S — CID 58338088

IUPAC1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1C2CCC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
InChIInChI=1S/C25H29FN4O4S/c1-25(2,3)24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)35(4,32)33/h7-10,13-17H,5-6,11-12H2,1-4H3
InChIKeyMLIOVWUVGVDBMT-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.91
Rot. Bonds4

About 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one

1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one (PubChem CID 58338088) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
PubChem CID58338088
Molecular FormulaC25H29FN4O4S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC Name1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1C2CCC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
InChIInChI=1S/C25H29FN4O4S/c1-25(2,3)24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)35(4,32)33/h7-10,13-17H,5-6,11-12H2,1-4H3
InChIKeyMLIOVWUVGVDBMT-UHFFFAOYSA-N
XLogP3.91
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one (CID 58338088) is 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1C2CCC1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.
What is the InChIKey of 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MLIOVWUVGVDBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-25(2,3)24(31)30-15-5-6-16(30)12-17(11-15)34-23-19-9-10-29(22(19)27-14-28-23)21-8-7-18(13-20(21)26)35(4,32)33/h7-10,13-17H,5-6,11-12H2,1-4H3.
What are the key properties of 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?
1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one has a molecular weight of 500.60 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58338088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).