propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H27FN4O5S — CID 44820162

IUPACpropan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
InChIInChI=1S/C24H27FN4O5S/c1-14(2)33-24(30)29-15-4-5-16(29)11-17(10-15)34-23-19-8-9-28(22(19)26-13-27-23)21-7-6-18(12-20(21)25)35(3,31)32/h6-9,12-17H,4-5,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyPGZVTZLXJMGEOM-HOTGVXAUSA-N
MW502.57 g/mol
LogP3.88
Rot. Bonds5

About propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 44820162) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID44820162
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC Namepropan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
InChIInChI=1S/C24H27FN4O5S/c1-14(2)33-24(30)29-15-4-5-16(29)11-17(10-15)34-23-19-8-9-28(22(19)26-13-27-23)21-7-6-18(12-20(21)25)35(3,31)32/h6-9,12-17H,4-5,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyPGZVTZLXJMGEOM-HOTGVXAUSA-N
XLogP3.88
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 44820162) is propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.
What is the InChIKey of propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PGZVTZLXJMGEOM-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-14(2)33-24(30)29-15-4-5-16(29)11-17(10-15)34-23-19-8-9-28(22(19)26-13-27-23)21-7-6-18(12-20(21)25)35(3,31)32/h6-9,12-17H,4-5,10-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 44820162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).