[[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate

C24H21F3N8O5 — CID 138644240

About [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate

[[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate (PubChem CID 138644240) has the molecular formula C24H21F3N8O5 and a molecular weight of 558.48 g/mol. Its IUPAC name is [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate
• PubChem CID: 138644240
• Molecular Formula: C24H21F3N8O5
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.16
• IUPAC Name: [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate
• SMILES: O=C(Nc1n[nH]c2ccc(C(=O)NC(OC(=O)C(F)(F)F)c3cn[nH]n3)cc12)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C24H21F3N8O5/c25-24(26,27)23(38)40-22(18-12-28-34-32-18)30-21(37)14-3-6-17-16(11-14)19(33-31-17)29-20(36)13-1-4-15(5-2-13)35-7-9-39-10-8-35/h1-6,11-12,22H,7-10H2,(H,30,37)(H,28,32,34)(H2,29,31,33,36)
• InChIKey: BSSNDSVNAXFRQC-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 167.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate?

The IUPAC name of [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate (CID 138644240) is [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate is O=C(Nc1n[nH]c2ccc(C(=O)NC(OC(=O)C(F)(F)F)c3cn[nH]n3)cc12)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate?

The InChIKey is BSSNDSVNAXFRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O5/c25-24(26,27)23(38)40-22(18-12-28-34-32-18)30-21(37)14-3-6-17-16(11-14)19(33-31-17)29-20(36)13-1-4-15(5-2-13)35-7-9-39-10-8-35/h1-6,11-12,22H,7-10H2,(H,30,37)(H,28,32,34)(H2,29,31,33,36).

What are the key properties of [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate?

[[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate has a molecular weight of 558.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138644240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).