5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide

C23H22F7N7O4 — CID 139348746

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 139348746) has the molecular formula C23H22F7N7O4 and a molecular weight of 593.46 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-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-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 139348746
• Molecular Formula: C23H22F7N7O4
• Molecular Weight: 593.46 g/mol
• Exact Mass: 593.16
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@H]1F
• InChI: InChI=1S/C23H22F7N7O4/c1-21(40,23(28,29)30)20(39)36-4-3-13(24)14(8-36)35-18(38)11-5-10(7-32-19(11)41-2)15-6-12(22(25,26)27)16-17(31)33-9-34-37(15)16/h5-7,9,13-14,40H,3-4,8H2,1-2H3,(H,35,38)(H2,31,33,34)/t13-,14+,21-/m1/s1
• InChIKey: SDCQLSKVRQBCTC-HKZYLEAXSA-N
• XLogP: 2.38
• TPSA: 147.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.46
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
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-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-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-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 139348746) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-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-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-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-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@H]1F.

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

The InChIKey is SDCQLSKVRQBCTC-HKZYLEAXSA-N. The full InChI is InChI=1S/C23H22F7N7O4/c1-21(40,23(28,29)30)20(39)36-4-3-13(24)14(8-36)35-18(38)11-5-10(7-32-19(11)41-2)15-6-12(22(25,26)27)16-17(31)33-9-34-37(15)16/h5-7,9,13-14,40H,3-4,8H2,1-2H3,(H,35,38)(H2,31,33,34)/t13-,14+,21-/m1/s1.

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 593.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 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-[(3S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 139348746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).