2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide

C28H25FN6O2S — CID 121272674

About 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide

2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide (PubChem CID 121272674) has the molecular formula C28H25FN6O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
• PubChem CID: 121272674
• Molecular Formula: C28H25FN6O2S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
• SMILES: [H]N=S(C)(=O)c1ccc(-c2ccc(CNC(=O)Cn3c4c(c5cc(F)ccc53)CCn3nccc3-4)nc2)cc1
• InChI: InChI=1S/C28H25FN6O2S/c1-38(30,37)22-7-3-18(4-8-22)19-2-6-21(31-15-19)16-32-27(36)17-34-25-9-5-20(29)14-24(25)23-11-13-35-26(28(23)34)10-12-33-35/h2-10,12,14-15,30H,11,13,16-17H2,1H3,(H,32,36)
• InChIKey: ASFKLTLQDLUTBK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?

The IUPAC name of 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide (CID 121272674) is 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide.

What is the SMILES notation for 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?

The canonical SMILES for 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide is [H]N=S(C)(=O)c1ccc(-c2ccc(CNC(=O)Cn3c4c(c5cc(F)ccc53)CCn3nccc3-4)nc2)cc1.

What is the InChIKey of 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?

The InChIKey is ASFKLTLQDLUTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2S/c1-38(30,37)22-7-3-18(4-8-22)19-2-6-21(31-15-19)16-32-27(36)17-34-25-9-5-20(29)14-24(25)23-11-13-35-26(28(23)34)10-12-33-35/h2-10,12,14-15,30H,11,13,16-17H2,1H3,(H,32,36).

What are the key properties of 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide?

2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide has a molecular weight of 528.61 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 121272674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).