3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid

C30H23F3N4O5S — CID 167505597

About 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid

3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid (PubChem CID 167505597) has the molecular formula C30H23F3N4O5S and a molecular weight of 608.60 g/mol. Its IUPAC name is 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid
• PubChem CID: 167505597
• Molecular Formula: C30H23F3N4O5S
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.13
• IUPAC Name: 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid
• SMILES: CC(C#N)(c1cccc(CCC(=O)O)c1)c1cnc(-c2cc(Oc3c(F)c(F)c4[nH]ccc4c3S(C)(=O)=O)ccc2F)[nH]1
• InChI: InChI=1S/C30H23F3N4O5S/c1-30(15-34,17-5-3-4-16(12-17)6-9-23(38)39)22-14-36-29(37-22)20-13-18(7-8-21(20)31)42-27-25(33)24(32)26-19(10-11-35-26)28(27)43(2,40)41/h3-5,7-8,10-14,35H,6,9H2,1-2H3,(H,36,37)(H,38,39)
• InChIKey: YQZYWFRBCJDWNW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 148.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid (CID 167505597) is 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid is CC(C#N)(c1cccc(CCC(=O)O)c1)c1cnc(-c2cc(Oc3c(F)c(F)c4[nH]ccc4c3S(C)(=O)=O)ccc2F)[nH]1.

What is the InChIKey of 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid?

The InChIKey is YQZYWFRBCJDWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O5S/c1-30(15-34,17-5-3-4-16(12-17)6-9-23(38)39)22-14-36-29(37-22)20-13-18(7-8-21(20)31)42-27-25(33)24(32)26-19(10-11-35-26)28(27)43(2,40)41/h3-5,7-8,10-14,35H,6,9H2,1-2H3,(H,36,37)(H,38,39).

What are the key properties of 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid?

3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid has a molecular weight of 608.60 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-cyano-1-[2-[5-[(6,7-difluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 167505597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).