3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid

C21H23F3N8O5S — CID 123754046

About 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid

3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 123754046) has the molecular formula C21H23F3N8O5S and a molecular weight of 556.53 g/mol. Its IUPAC name is 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid
• PubChem CID: 123754046
• Molecular Formula: C21H23F3N8O5S
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.15
• IUPAC Name: 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid
• SMILES: CNCCNC(=O)Cn1cc2cc(NC(=O)c3csc(NC4CN(C(=O)O)C4)n3)c(OC(F)(F)F)cc2n1
• InChI: InChI=1S/C21H23F3N8O5S/c1-25-2-3-26-17(33)9-32-6-11-4-14(16(5-13(11)30-32)37-21(22,23)24)28-18(34)15-10-38-19(29-15)27-12-7-31(8-12)20(35)36/h4-6,10,12,25H,2-3,7-9H2,1H3,(H,26,33)(H,27,29)(H,28,34)(H,35,36)
• InChIKey: SGZHSSAYYZVUSQ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 162.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid (CID 123754046) is 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid is CNCCNC(=O)Cn1cc2cc(NC(=O)c3csc(NC4CN(C(=O)O)C4)n3)c(OC(F)(F)F)cc2n1.

What is the InChIKey of 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid?

The InChIKey is SGZHSSAYYZVUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O5S/c1-25-2-3-26-17(33)9-32-6-11-4-14(16(5-13(11)30-32)37-21(22,23)24)28-18(34)15-10-38-19(29-15)27-12-7-31(8-12)20(35)36/h4-6,10,12,25H,2-3,7-9H2,1H3,(H,26,33)(H,27,29)(H,28,34)(H,35,36).

What are the key properties of 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid?

3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 556.53 g/mol, XLogP of 1.75, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 123754046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).