1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid

C27H23F3N4O3 — CID 67168502

About 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67168502) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67168502
• Molecular Formula: C27H23F3N4O3
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid
• SMILES: Cn1nc2c(c1-c1noc(-c3ccccc3)c1C(F)(F)F)CCc1cc(CN3CC(C(=O)O)C3)ccc1-2
• InChI: InChI=1S/C27H23F3N4O3/c1-33-24(23-21(27(28,29)30)25(37-32-23)16-5-3-2-4-6-16)20-10-8-17-11-15(7-9-19(17)22(20)31-33)12-34-13-18(14-34)26(35)36/h2-7,9,11,18H,8,10,12-14H2,1H3,(H,35,36)
• InChIKey: FQYNKXFGKCLGCP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67168502) is 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid is Cn1nc2c(c1-c1noc(-c3ccccc3)c1C(F)(F)F)CCc1cc(CN3CC(C(=O)O)C3)ccc1-2.

What is the InChIKey of 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is FQYNKXFGKCLGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c1-33-24(23-21(27(28,29)30)25(37-32-23)16-5-3-2-4-6-16)20-10-8-17-11-15(7-9-19(17)22(20)31-33)12-34-13-18(14-34)26(35)36/h2-7,9,11,18H,8,10,12-14H2,1H3,(H,35,36).

What are the key properties of 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid?

1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 508.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-methyl-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g]indazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67168502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).