5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide

C24H19F11N6O3 — CID 155252616

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide (PubChem CID 155252616) has the molecular formula C24H19F11N6O3 and a molecular weight of 648.43 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide
• PubChem CID: 155252616
• Molecular Formula: C24H19F11N6O3
• Molecular Weight: 648.43 g/mol
• Exact Mass: 648.13
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide
• SMILES: Nc1ncnn2c(-c3ccc(CF)c(C(=O)N[C@@H]4CN(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C[C@@H]4F)c3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C24H19F11N6O3/c25-6-11-2-1-10(16-4-13(22(27,28)29)18-19(36)37-9-38-41(16)18)3-12(11)20(43)39-15-8-40(7-14(15)26)17(42)5-21(44,23(30,31)32)24(33,34)35/h1-4,9,14-15,44H,5-8H2,(H,39,43)(H2,36,37,38)/t14-,15+/m0/s1
• InChIKey: XKCYRZOIMMMDML-LSDHHAIUSA-N
• XLogP: 3.99
• TPSA: 125.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide (CID 155252616) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3ccc(CF)c(C(=O)N[C@@H]4CN(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C[C@@H]4F)c3)cc(C(F)(F)F)c12.

What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide?

The InChIKey is XKCYRZOIMMMDML-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H19F11N6O3/c25-6-11-2-1-10(16-4-13(22(27,28)29)18-19(36)37-9-38-41(16)18)3-12(11)20(43)39-15-8-40(7-14(15)26)17(42)5-21(44,23(30,31)32)24(33,34)35/h1-4,9,14-15,44H,5-8H2,(H,39,43)(H2,36,37,38)/t14-,15+/m0/s1.

What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide has a molecular weight of 648.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155252616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).