N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

C23H18F2N6OS — CID 50786190

About N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (PubChem CID 50786190) has the molecular formula C23H18F2N6OS and a molecular weight of 464.50 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
• PubChem CID: 50786190
• Molecular Formula: C23H18F2N6OS
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.12
• IUPAC Name: N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5F)n4ccn3n2)cc1C
• InChI: InChI=1S/C23H18F2N6OS/c1-13-3-4-15(9-14(13)2)19-11-20-22-27-28-23(30(22)7-8-31(20)29-19)33-12-21(32)26-18-6-5-16(24)10-17(18)25/h3-11H,12H2,1-2H3,(H,26,32)
• InChIKey: KMDRKGZDJQGMAJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 76.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (CID 50786190) is N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5F)n4ccn3n2)cc1C.

What is the InChIKey of N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The InChIKey is KMDRKGZDJQGMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6OS/c1-13-3-4-15(9-14(13)2)19-11-20-22-27-28-23(30(22)7-8-31(20)29-19)33-12-21(32)26-18-6-5-16(24)10-17(18)25/h3-11H,12H2,1-2H3,(H,26,32).

What are the key properties of N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide has a molecular weight of 464.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 50786190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).