5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C24H26F4N8O4 — CID 157348240

About 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 157348240) has the molecular formula C24H26F4N8O4 and a molecular weight of 566.52 g/mol. Its IUPAC name is 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 157348240
• Molecular Formula: C24H26F4N8O4
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.20
• IUPAC Name: 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: C/N=C(\C)c1cc(-c2cnc(OC)c(C(=O)N[C@@H]3CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]3F)c2)n2ncnc(N)c12
• InChI: InChI=1S/C24H26F4N8O4/c1-11(30-3)13-6-17(36-18(13)19(29)32-10-33-36)12-5-14(21(40-4)31-7-12)20(37)34-16-9-35(8-15(16)25)22(38)23(2,39)24(26,27)28/h5-7,10,15-16,39H,8-9H2,1-4H3,(H,34,37)(H2,29,32,33)/b30-11+/t15-,16+,23+/m0/s1
• InChIKey: BHFNRQFXXAEQFY-RJOFHQOESA-N
• XLogP: 1.41
• TPSA: 160.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 157348240) is 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is C/N=C(\C)c1cc(-c2cnc(OC)c(C(=O)N[C@@H]3CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]3F)c2)n2ncnc(N)c12.

What is the InChIKey of 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The InChIKey is BHFNRQFXXAEQFY-RJOFHQOESA-N. The full InChI is InChI=1S/C24H26F4N8O4/c1-11(30-3)13-6-17(36-18(13)19(29)32-10-33-36)12-5-14(21(40-4)31-7-12)20(37)34-16-9-35(8-15(16)25)22(38)23(2,39)24(26,27)28/h5-7,10,15-16,39H,8-9H2,1-4H3,(H,34,37)(H2,29,32,33)/b30-11+/t15-,16+,23+/m0/s1.

What are the key properties of 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 566.52 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-(C,N-dimethylcarbonimidoyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 157348240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).