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

C21H15ClF8N6O3 — CID 155251731

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide (PubChem CID 155251731) has the molecular formula C21H15ClF8N6O3 and a molecular weight of 586.83 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide
• PubChem CID: 155251731
• Molecular Formula: C21H15ClF8N6O3
• Molecular Weight: 586.83 g/mol
• Exact Mass: 586.08
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide
• SMILES: Nc1ncnn2c(-c3cc(C(=O)N[C@@H]4CN(C(=O)[C@@H](O)C(F)(F)F)C[C@@H]4F)c(Cl)cc3F)cc(C(F)(F)F)c12
• InChI: InChI=1S/C21H15ClF8N6O3/c22-10-3-11(23)8(14-2-9(20(25,26)27)15-17(31)32-6-33-36(14)15)1-7(10)18(38)34-13-5-35(4-12(13)24)19(39)16(37)21(28,29)30/h1-3,6,12-13,16,37H,4-5H2,(H,34,38)(H2,31,32,33)/t12-,13+,16+/m0/s1
• InChIKey: QQSGSWIGOIFTPR-WOSRLPQWSA-N
• XLogP: 2.99
• TPSA: 125.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.83
LogP ≤ 5	2.99
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-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide (CID 155251731) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]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-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3cc(C(=O)N[C@@H]4CN(C(=O)[C@@H](O)C(F)(F)F)C[C@@H]4F)c(Cl)cc3F)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-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide?

The InChIKey is QQSGSWIGOIFTPR-WOSRLPQWSA-N. The full InChI is InChI=1S/C21H15ClF8N6O3/c22-10-3-11(23)8(14-2-9(20(25,26)27)15-17(31)32-6-33-36(14)15)1-7(10)18(38)34-13-5-35(4-12(13)24)19(39)16(37)21(28,29)30/h1-3,6,12-13,16,37H,4-5H2,(H,34,38)(H2,31,32,33)/t12-,13+,16+/m0/s1.

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide has a molecular weight of 586.83 g/mol, XLogP of 2.99, 4 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-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155251731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).