4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C28H24FN7OS — CID 75182694

About 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 75182694) has the molecular formula C28H24FN7OS and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 75182694
• Molecular Formula: C28H24FN7OS
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Sc2ccccn2)N2C1=NC1CCCC12
• InChI: InChI=1S/C28H24FN7OS/c1-34-26(37)24-25(36-21-8-4-7-20(21)32-28(34)36)33-35(27(24)38-23-10-2-3-15-30-23)16-17-11-13-18(14-12-17)19-6-5-9-22(29)31-19/h2-3,5-6,9-15,20-21H,4,7-8,16H2,1H3
• InChIKey: JCKMKEGCPWQQNW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 79.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 75182694) is 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Sc2ccccn2)N2C1=NC1CCCC12.

What is the InChIKey of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is JCKMKEGCPWQQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7OS/c1-34-26(37)24-25(36-21-8-4-7-20(21)32-28(34)36)33-35(27(24)38-23-10-2-3-15-30-23)16-17-11-13-18(14-12-17)19-6-5-9-22(29)31-19/h2-3,5-6,9-15,20-21H,4,7-8,16H2,1H3.

What are the key properties of 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 525.61 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 75182694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).