methyl (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

C22H21FN4O5S — CID 44819987

IUPACmethyl (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
SMILESCOC(=O)N1[C@H]2C=C[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
InChIInChI=1S/C22H21FN4O5S/c1-31-22(28)27-13-3-4-14(27)10-15(9-13)32-21-17-7-8-26(20(17)24-12-25-21)19-6-5-16(11-18(19)23)33(2,29)30/h3-8,11-15H,9-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyLLGZNPZRBHGDRV-KBPBESRZSA-N
MW472.50 g/mol
LogP2.88
Rot. Bonds4

About methyl (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

methyl (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 44819987) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl (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 Namemethyl (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 CID44819987
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC Namemethyl (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
SMILESCOC(=O)N1[C@H]2C=C[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
InChIInChI=1S/C22H21FN4O5S/c1-31-22(28)27-13-3-4-14(27)10-15(9-13)32-21-17-7-8-26(20(17)24-12-25-21)19-6-5-16(11-18(19)23)33(2,29)30/h3-8,11-15H,9-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyLLGZNPZRBHGDRV-KBPBESRZSA-N
XLogP2.88
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (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 44819987) is methyl (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 methyl (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 methyl (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 COC(=O)N1[C@H]2C=C[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.
What is the InChIKey of methyl (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 LLGZNPZRBHGDRV-KBPBESRZSA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-31-22(28)27-13-3-4-14(27)10-15(9-13)32-21-17-7-8-26(20(17)24-12-25-21)19-6-5-16(11-18(19)23)33(2,29)30/h3-8,11-15H,9-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl (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?
methyl (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 472.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 44819987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).