N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C27H26F2N6O4 — CID 21081480

About N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081480) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 21081480
• Molecular Formula: C27H26F2N6O4
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.20
• IUPAC Name: N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CN4CCC(O)CC4)c23)c(F)c1
• InChI: InChI=1S/C27H26F2N6O4/c28-19-3-1-17(2-4-19)13-24(37)33-27(38)32-20-5-6-23(22(29)14-20)39-26-25-18(7-12-35(25)31-16-30-26)15-34-10-8-21(36)9-11-34/h1-7,12,14,16,21,36H,8-11,13,15H2,(H2,32,33,37,38)
• InChIKey: PEXLOCWUDPQMOT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081480) is N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CN4CCC(O)CC4)c23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is PEXLOCWUDPQMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c28-19-3-1-17(2-4-19)13-24(37)33-27(38)32-20-5-6-23(22(29)14-20)39-26-25-18(7-12-35(25)31-16-30-26)15-34-10-8-21(36)9-11-34/h1-7,12,14,16,21,36H,8-11,13,15H2,(H2,32,33,37,38).

What are the key properties of N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 536.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[5-[(4-hydroxypiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).