N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

C58H59F3N14O8S2 — CID 161161793

About N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 161161793) has the molecular formula C58H59F3N14O8S2 and a molecular weight of 1201.33 g/mol. Its IUPAC name is N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 161161793
• Molecular Formula: C58H59F3N14O8S2
• Molecular Weight: 1201.33 g/mol
• Exact Mass: 1200.40
• IUPAC Name: N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C.CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H33N7O3S.C26H25N7O3S.C2HF3O2/c1-20(2)40-29-25(41(38,39)36-30(3,4)5)17-22(18-33-29)27-34-28(32-19-23-13-9-10-15-31-23)26-24(14-16-37(26)35-27)21-11-7-6-8-12-21;1-17(2)36-26-22(37(27,34)35)14-19(15-30-26)24-31-25(29-16-20-10-6-7-12-28-20)23-21(11-13-33(23)32-24)18-8-4-3-5-9-18;3-2(4,5)1(6)7/h6-18,20,36H,19H2,1-5H3,(H,32,34,35);3-15,17H,16H2,1-2H3,(H2,27,34,35)(H,29,31,32);(H,6,7)
• InChIKey: YUFRVUFMHHVDEL-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 298.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.33
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 161161793) is N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C.CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is YUFRVUFMHHVDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S.C26H25N7O3S.C2HF3O2/c1-20(2)40-29-25(41(38,39)36-30(3,4)5)17-22(18-33-29)27-34-28(32-19-23-13-9-10-15-31-23)26-24(14-16-37(26)35-27)21-11-7-6-8-12-21;1-17(2)36-26-22(37(27,34)35)14-19(15-30-26)24-31-25(29-16-20-10-6-7-12-28-20)23-21(11-13-33(23)32-24)18-8-4-3-5-9-18;3-2(4,5)1(6)7/h6-18,20,36H,19H2,1-5H3,(H,32,34,35);3-15,17H,16H2,1-2H3,(H2,27,34,35)(H,29,31,32);(H,6,7).

What are the key properties of N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?

N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 1201.33 g/mol, XLogP of 9.86, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161161793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).