S-(fluoromethyl) 1-fluoro-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

C27H30F3N3O2S — CID 91314701

About S-(fluoromethyl) 1-fluoro-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-(fluoromethyl) 1-fluoro-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 91314701) has the molecular formula C27H30F3N3O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is S-(fluoromethyl) 1-fluoro-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-(fluoromethyl) 1-fluoro-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: 91314701
• Molecular Formula: C27H30F3N3O2S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.20
• IUPAC Name: S-(fluoromethyl) 1-fluoro-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: CC12CC(O)C3(F)C(CCC4=Cc5c(cnn5-c5ccc(F)nc5)CC43C)C1CCC2C(=O)SCF
• InChI: InChI=1S/C27H30F3N3O2S/c1-25-11-22(34)27(30)19(18(25)6-7-20(25)24(35)36-14-28)5-3-16-9-21-15(10-26(16,27)2)12-32-33(21)17-4-8-23(29)31-13-17/h4,8-9,12-13,18-20,22,34H,3,5-7,10-11,14H2,1-2H3
• InChIKey: MVIZWCMDWCSIDB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(fluoromethyl) 1-fluoro-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-(fluoromethyl) 1-fluoro-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 91314701) is S-(fluoromethyl) 1-fluoro-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-(fluoromethyl) 1-fluoro-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-(fluoromethyl) 1-fluoro-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 CC12CC(O)C3(F)C(CCC4=Cc5c(cnn5-c5ccc(F)nc5)CC43C)C1CCC2C(=O)SCF.

What is the InChIKey of S-(fluoromethyl) 1-fluoro-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 MVIZWCMDWCSIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O2S/c1-25-11-22(34)27(30)19(18(25)6-7-20(25)24(35)36-14-28)5-3-16-9-21-15(10-26(16,27)2)12-32-33(21)17-4-8-23(29)31-13-17/h4,8-9,12-13,18-20,22,34H,3,5-7,10-11,14H2,1-2H3.

What are the key properties of S-(fluoromethyl) 1-fluoro-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-(fluoromethyl) 1-fluoro-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 517.62 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-(fluoromethyl) 1-fluoro-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 91314701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).