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

C24H24F4N6O4 — CID 155251811

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

3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide (PubChem CID 155251811) has the molecular formula C24H24F4N6O4 and a molecular weight of 536.49 g/mol. Its IUPAC name is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide
• PubChem CID: 155251811
• Molecular Formula: C24H24F4N6O4
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.18
• IUPAC Name: 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide
• SMILES: Nc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)C5(O)CCOCC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C24H24F4N6O4/c25-16-10-33(22(36)23(37)4-6-38-7-5-23)11-17(16)32-21(35)14-3-1-2-13(8-14)18-9-15(24(26,27)28)19-20(29)30-12-31-34(18)19/h1-3,8-9,12,16-17,37H,4-7,10-11H2,(H,32,35)(H2,29,30,31)/t16-,17+/m0/s1
• InChIKey: CYIQXZVYBLZLJJ-DLBZAZTESA-N
• XLogP: 1.82
• TPSA: 135.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide (CID 155251811) is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)C5(O)CCOCC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12.

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

The InChIKey is CYIQXZVYBLZLJJ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H24F4N6O4/c25-16-10-33(22(36)23(37)4-6-38-7-5-23)11-17(16)32-21(35)14-3-1-2-13(8-14)18-9-15(24(26,27)28)19-20(29)30-12-31-34(18)19/h1-3,8-9,12,16-17,37H,4-7,10-11H2,(H,32,35)(H2,29,30,31)/t16-,17+/m0/s1.

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

3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide has a molecular weight of 536.49 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155251811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).