S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate

C28H31FN4O2S — CID 90914495

About S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate

S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate (PubChem CID 90914495) has the molecular formula C28H31FN4O2S and a molecular weight of 506.65 g/mol. Its IUPAC name is S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate.

Molecular Properties

• Compound Name: S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
• PubChem CID: 90914495
• Molecular Formula: C28H31FN4O2S
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.22
• IUPAC Name: S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
• SMILES: CC12Cc3cnn(-c4ccc(F)nc4)c3C=C1CCC1C2C(O)CC2(C)C(C(=O)SCC#N)CCC12
• InChI: InChI=1S/C28H31FN4O2S/c1-27-12-16-14-32-33(18-4-8-24(29)31-15-18)22(16)11-17(27)3-5-19-20-6-7-21(26(35)36-10-9-30)28(20,2)13-23(34)25(19)27/h4,8,11,14-15,19-21,23,25,34H,3,5-7,10,12-13H2,1-2H3
• InChIKey: TUMCKYNYKIZJLG-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?

The IUPAC name of S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate (CID 90914495) is S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate.

What is the SMILES notation for S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?

The canonical SMILES for S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate is CC12Cc3cnn(-c4ccc(F)nc4)c3C=C1CCC1C2C(O)CC2(C)C(C(=O)SCC#N)CCC12.

What is the InChIKey of S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?

The InChIKey is TUMCKYNYKIZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2S/c1-27-12-16-14-32-33(18-4-8-24(29)31-15-18)22(16)11-17(27)3-5-19-20-6-7-21(26(35)36-10-9-30)28(20,2)13-23(34)25(19)27/h4,8,11,14-15,19-21,23,25,34H,3,5-7,10,12-13H2,1-2H3.

What are the key properties of S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?

S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate has a molecular weight of 506.65 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate is sourced from PubChem (CID 90914495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).