N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

C30H24F3N3O3S — CID 78035788

About N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 78035788) has the molecular formula C30H24F3N3O3S and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• PubChem CID: 78035788
• Molecular Formula: C30H24F3N3O3S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.15
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• SMILES: CS(=O)(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)c1
• InChI: InChI=1S/C30H24F3N3O3S/c1-40(38,39)24-5-2-4-19(13-24)25-6-3-9-34-30(25)28(12-18-10-22(32)15-23(33)11-18)36-29(37)14-20-17-35-27-8-7-21(31)16-26(20)27/h2-11,13,15-17,28,35H,12,14H2,1H3,(H,36,37)
• InChIKey: LFXBROIILGSFPA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 78035788) is N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is CS(=O)(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)c1.

What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The InChIKey is LFXBROIILGSFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O3S/c1-40(38,39)24-5-2-4-19(13-24)25-6-3-9-34-30(25)28(12-18-10-22(32)15-23(33)11-18)36-29(37)14-20-17-35-27-8-7-21(31)16-26(20)27/h2-11,13,15-17,28,35H,12,14H2,1H3,(H,36,37).

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 563.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 78035788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).