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

C24H20F10N6O3 — CID 155251770

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 155251770) has the molecular formula C24H20F10N6O3 and a molecular weight of 630.44 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide
• PubChem CID: 155251770
• Molecular Formula: C24H20F10N6O3
• Molecular Weight: 630.44 g/mol
• Exact Mass: 630.14
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide
• SMILES: CC(C(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2OCC(F)(F)F)C1)C(F)(F)F
• InChI: InChI=1S/C24H20F10N6O3/c1-10(23(29,30)31)21(42)39-6-14(25)15(7-39)38-20(41)12-4-11(2-3-17(12)43-8-22(26,27)28)16-5-13(24(32,33)34)18-19(35)36-9-37-40(16)18/h2-5,9-10,14-15H,6-8H2,1H3,(H,38,41)(H2,35,36,37)/t10?,14-,15+/m0/s1
• InChIKey: FEVHQQAPSVUMDY-XVDHHWJWSA-N
• XLogP: 4.42
• TPSA: 114.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.44
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide (CID 155251770) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide.

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

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide is CC(C(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2OCC(F)(F)F)C1)C(F)(F)F.

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

The InChIKey is FEVHQQAPSVUMDY-XVDHHWJWSA-N. The full InChI is InChI=1S/C24H20F10N6O3/c1-10(23(29,30)31)21(42)39-6-14(25)15(7-39)38-20(41)12-4-11(2-3-17(12)43-8-22(26,27)28)16-5-13(24(32,33)34)18-19(35)36-9-37-40(16)18/h2-5,9-10,14-15H,6-8H2,1H3,(H,38,41)(H2,35,36,37)/t10?,14-,15+/m0/s1.

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 630.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 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]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 155251770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).