(E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane

C25H29FN4O3S2 — CID 163617782

About (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane

(E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane (PubChem CID 163617782) has the molecular formula C25H29FN4O3S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane.

Molecular Properties

• Compound Name: (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane
• PubChem CID: 163617782
• Molecular Formula: C25H29FN4O3S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.17
• IUPAC Name: (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane
• SMILES: C/C=S(\C1CC1)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2
• InChI: InChI=1S/C25H29FN4O3S2/c1-3-34(19-6-7-19)30-16-4-5-17(30)13-18(12-16)33-25-21-10-11-29(24(21)27-15-28-25)23-9-8-20(14-22(23)26)35(2,31)32/h3,8-11,14-19H,4-7,12-13H2,1-2H3/t16-,17-,34?/m0/s1
• InChIKey: HLLLHCJKQAXWFS-GBZTTYCOSA-N
• XLogP: 4.51
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane?

The IUPAC name of (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane (CID 163617782) is (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane.

What is the SMILES notation for (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane?

The canonical SMILES for (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane is C/C=S(\C1CC1)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(S(C)(=O)=O)cc1F)C2.

What is the InChIKey of (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane?

The InChIKey is HLLLHCJKQAXWFS-GBZTTYCOSA-N. The full InChI is InChI=1S/C25H29FN4O3S2/c1-3-34(19-6-7-19)30-16-4-5-17(30)13-18(12-16)33-25-21-10-11-29(24(21)27-15-28-25)23-9-8-20(14-22(23)26)35(2,31)32/h3,8-11,14-19H,4-7,12-13H2,1-2H3/t16-,17-,34?/m0/s1.

What are the key properties of (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane?

(E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane has a molecular weight of 516.66 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-λ4-sulfane is sourced from PubChem (CID 163617782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).