5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide

C21H23F4N7O4S — CID 155253090

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide (PubChem CID 155253090) has the molecular formula C21H23F4N7O4S and a molecular weight of 545.52 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide
• PubChem CID: 155253090
• Molecular Formula: C21H23F4N7O4S
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.15
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(S(=O)(=O)C(C)C)CC1F
• InChI: InChI=1S/C21H23F4N7O4S/c1-10(2)37(34,35)31-7-14(22)15(8-31)30-19(33)12-4-11(6-27-20(12)36-3)16-5-13(21(23,24)25)17-18(26)28-9-29-32(16)17/h4-6,9-10,14-15H,7-8H2,1-3H3,(H,30,33)(H2,26,28,29)
• InChIKey: NUGCALPYPUOSDI-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide (CID 155253090) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NC1CN(S(=O)(=O)C(C)C)CC1F.

What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide?

The InChIKey is NUGCALPYPUOSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N7O4S/c1-10(2)37(34,35)31-7-14(22)15(8-31)30-19(33)12-4-11(6-27-20(12)36-3)16-5-13(21(23,24)25)17-18(26)28-9-29-32(16)17/h4-6,9-10,14-15H,7-8H2,1-3H3,(H,30,33)(H2,26,28,29).

What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-fluoro-1-propan-2-ylsulfonylpyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155253090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).