5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid

C28H19BrF2N4O3S — CID 158244587

About 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid

5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid (PubChem CID 158244587) has the molecular formula C28H19BrF2N4O3S and a molecular weight of 609.45 g/mol. Its IUPAC name is 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid
• PubChem CID: 158244587
• Molecular Formula: C28H19BrF2N4O3S
• Molecular Weight: 609.45 g/mol
• Exact Mass: 608.03
• IUPAC Name: 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid
• SMILES: N#Cc1ccc(-n2c(Br)cnc2SC(F)(F)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12
• InChI: InChI=1S/C28H19BrF2N4O3S/c29-25-15-34-27(35(25)23-10-9-16(13-32)19-5-1-2-7-21(19)23)39-28(30,31)24(36)12-17(26(37)38)11-18-14-33-22-8-4-3-6-20(18)22/h1-10,14-15,17,33H,11-12H2,(H,37,38)
• InChIKey: GFYSRHOSSXOHRI-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 111.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.45
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid?

The IUPAC name of 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid (CID 158244587) is 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid.

What is the SMILES notation for 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid?

The canonical SMILES for 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid is N#Cc1ccc(-n2c(Br)cnc2SC(F)(F)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12.

What is the InChIKey of 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid?

The InChIKey is GFYSRHOSSXOHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF2N4O3S/c29-25-15-34-27(35(25)23-10-9-16(13-32)19-5-1-2-7-21(19)23)39-28(30,31)24(36)12-17(26(37)38)11-18-14-33-22-8-4-3-6-20(18)22/h1-10,14-15,17,33H,11-12H2,(H,37,38).

What are the key properties of 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid?

5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid has a molecular weight of 609.45 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid is sourced from PubChem (CID 158244587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).