(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C19H20F3N7O4 — CID 59978259

About (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 59978259) has the molecular formula C19H20F3N7O4 and a molecular weight of 467.41 g/mol. Its IUPAC name is (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
• PubChem CID: 59978259
• Molecular Formula: C19H20F3N7O4
• Molecular Weight: 467.41 g/mol
• Exact Mass: 467.15
• IUPAC Name: (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
• SMILES: O=C(NC[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
• InChI: InChI=1S/C19H20F3N7O4/c20-19(21,22)17(33)28-13(16(31)32)10-26-15(30)11-2-3-14-12(8-11)9-27-29(14)7-1-4-23-18-24-5-6-25-18/h2-3,5-6,8-9,13H,1,4,7,10H2,(H,26,30)(H,28,33)(H,31,32)(H2,23,24,25)/t13-/m0/s1
• InChIKey: MNLHVFKEWUNFLS-ZDUSSCGKSA-N
• XLogP: 1.12
• TPSA: 154.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.41
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 59978259) is (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(NC[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1.

What is the InChIKey of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?

The InChIKey is MNLHVFKEWUNFLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F3N7O4/c20-19(21,22)17(33)28-13(16(31)32)10-26-15(30)11-2-3-14-12(8-11)9-27-29(14)7-1-4-23-18-24-5-6-25-18/h2-3,5-6,8-9,13H,1,4,7,10H2,(H,26,30)(H,28,33)(H,31,32)(H2,23,24,25)/t13-/m0/s1.

What are the key properties of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?

(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 467.41 g/mol, XLogP of 1.12, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 59978259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).