N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C41H44F3N9O6 — CID 159566462

About N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159566462) has the molecular formula C41H44F3N9O6 and a molecular weight of 815.85 g/mol. Its IUPAC name is N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159566462
• Molecular Formula: C41H44F3N9O6
• Molecular Weight: 815.85 g/mol
• Exact Mass: 815.34
• IUPAC Name: N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H43N9O4.C2HF3O2/c1-24(2)35(40)37(50)44-25(3)36(49)43-16-4-5-19-48-38(51)32(30-8-6-10-33-31(30)9-7-17-42-33)20-34(46-48)26-11-13-29(14-12-26)45-39(52)47-22-27-15-18-41-21-28(27)23-47;3-2(4,5)1(6)7/h6-15,17-18,20-21,24-25,35H,4-5,16,19,22-23,40H2,1-3H3,(H,43,49)(H,44,50)(H,45,52);(H,6,7)/t25-,35-;/m0./s1
• InChIKey: AMGXRTWQIPLQSK-BJLMFHPQSA-N
• XLogP: 5.09
• TPSA: 214.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.85
LogP ≤ 5	5.09
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 N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 159566462) is N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCCCn1nc(-c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AMGXRTWQIPLQSK-BJLMFHPQSA-N. The full InChI is InChI=1S/C39H43N9O4.C2HF3O2/c1-24(2)35(40)37(50)44-25(3)36(49)43-16-4-5-19-48-38(51)32(30-8-6-10-33-31(30)9-7-17-42-33)20-34(46-48)26-11-13-29(14-12-26)45-39(52)47-22-27-15-18-41-21-28(27)23-47;3-2(4,5)1(6)7/h6-15,17-18,20-21,24-25,35H,4-5,16,19,22-23,40H2,1-3H3,(H,43,49)(H,44,50)(H,45,52);(H,6,7)/t25-,35-;/m0./s1.

What are the key properties of N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 815.85 g/mol, XLogP of 5.09, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butyl]-6-oxo-5-quinolin-5-ylpyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159566462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).