2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide

C38H47F3N8O7 — CID 142464729

About 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide

2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 142464729) has the molecular formula C38H47F3N8O7 and a molecular weight of 784.84 g/mol. Its IUPAC name is 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 142464729
• Molecular Formula: C38H47F3N8O7
• Molecular Weight: 784.84 g/mol
• Exact Mass: 784.35
• IUPAC Name: 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: C=O.CNCCOCCOCCC(=O)O.Cc1[nH]nc2cc(NCc3cccc(NC(=O)c4cc(-n5cncc5C)cc(C(F)(F)F)c4)c3)ccc12.NCC=O
• InChI: InChI=1S/C27H23F3N6O.C8H17NO4.C2H5NO.CH2O/c1-16-13-31-15-36(16)23-10-19(9-20(11-23)27(28,29)30)26(37)33-22-5-3-4-18(8-22)14-32-21-6-7-24-17(2)34-35-25(24)12-21;1-9-3-5-13-7-6-12-4-2-8(10)11;3-1-2-4;1-2/h3-13,15,32H,14H2,1-2H3,(H,33,37)(H,34,35);9H,2-7H2,1H3,(H,10,11);2H,1,3H2;1H2
• InChIKey: NBRFHLODYULSOZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 215.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.84
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide (CID 142464729) is 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide is C=O.CNCCOCCOCCC(=O)O.Cc1[nH]nc2cc(NCc3cccc(NC(=O)c4cc(-n5cncc5C)cc(C(F)(F)F)c4)c3)ccc12.NCC=O.

What is the InChIKey of 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is NBRFHLODYULSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O.C8H17NO4.C2H5NO.CH2O/c1-16-13-31-15-36(16)23-10-19(9-20(11-23)27(28,29)30)26(37)33-22-5-3-4-18(8-22)14-32-21-6-7-24-17(2)34-35-25(24)12-21;1-9-3-5-13-7-6-12-4-2-8(10)11;3-1-2-4;1-2/h3-13,15,32H,14H2,1-2H3,(H,33,37)(H,34,35);9H,2-7H2,1H3,(H,10,11);2H,1,3H2;1H2.

What are the key properties of 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide?

2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 784.84 g/mol, XLogP of 4.92, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetaldehyde;formaldehyde;3-[2-[2-(methylamino)ethoxy]ethoxy]propanoic acid;3-(5-methylimidazol-1-yl)-N-[3-[[(3-methyl-2H-indazol-6-yl)amino]methyl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 142464729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).