5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H25F3N4O4S — CID 71204486

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204486) has the molecular formula C31H25F3N4O4S and a molecular weight of 606.63 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71204486
• Molecular Formula: C31H25F3N4O4S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.15
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CS(=O)(=O)c1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2c1
• InChI: InChI=1S/C31H25F3N4O4S/c1-43(41,42)22-5-7-27-24(15-22)19(16-37-27)13-29(39)38-28(11-17-9-20(32)14-21(33)10-17)30-23(3-2-8-36-30)18-4-6-26(34)25(12-18)31(35)40/h2-10,12,14-16,28,37H,11,13H2,1H3,(H2,35,40)(H,38,39)/t28-/m0/s1
• InChIKey: JRDSTNREPIAJBI-NDEPHWFRSA-N
• XLogP: 4.79
• TPSA: 135.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204486) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CS(=O)(=O)c1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2c1.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is JRDSTNREPIAJBI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H25F3N4O4S/c1-43(41,42)22-5-7-27-24(15-22)19(16-37-27)13-29(39)38-28(11-17-9-20(32)14-21(33)10-17)30-23(3-2-8-36-30)18-4-6-26(34)25(12-18)31(35)40/h2-10,12,14-16,28,37H,11,13H2,1H3,(H2,35,40)(H,38,39)/t28-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 606.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).