propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C24H25FN4O5S — CID 44819985

IUPACpropan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2C=C[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
InChIInChI=1S/C24H25FN4O5S/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/h4-9,12-17H,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyGXHOXHRBHUDIQP-HOTGVXAUSA-N
MW500.55 g/mol
LogP3.66
Rot. Bonds5

About propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 44819985) has the molecular formula C24H25FN4O5S and a molecular weight of 500.55 g/mol. Its IUPAC name is propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID44819985
Molecular FormulaC24H25FN4O5S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Namepropan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2C=C[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
InChIInChI=1S/C24H25FN4O5S/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/h4-9,12-17H,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyGXHOXHRBHUDIQP-HOTGVXAUSA-N
XLogP3.66
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 44819985) is propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CC(C)OC(=O)N1[C@H]2C=C[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.
What is the InChIKey of propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is GXHOXHRBHUDIQP-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H25FN4O5S/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/h4-9,12-17H,10-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,5R)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 44819985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).