2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide

C26H32FN7O4 — CID 21081468

About 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide

2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide (PubChem CID 21081468) has the molecular formula C26H32FN7O4 and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
• PubChem CID: 21081468
• Molecular Formula: C26H32FN7O4
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
• SMILES: Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)NC(=O)CC4CC4)cc3F)c12
• InChI: InChI=1S/C26H32FN7O4/c1-17-22(37-12-11-33-9-7-32(2)8-10-33)15-34-24(17)25(28-16-29-34)38-21-6-5-19(14-20(21)27)30-26(36)31-23(35)13-18-3-4-18/h5-6,14-16,18H,3-4,7-13H2,1-2H3,(H2,30,31,35,36)
• InChIKey: JSATXKGJAJEVND-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?

The IUPAC name of 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide (CID 21081468) is 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide.

What is the SMILES notation for 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?

The canonical SMILES for 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide is Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)NC(=O)CC4CC4)cc3F)c12.

What is the InChIKey of 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?

The InChIKey is JSATXKGJAJEVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O4/c1-17-22(37-12-11-33-9-7-32(2)8-10-33)15-34-24(17)25(28-16-29-34)38-21-6-5-19(14-20(21)27)30-26(36)31-23(35)13-18-3-4-18/h5-6,14-16,18H,3-4,7-13H2,1-2H3,(H2,30,31,35,36).

What are the key properties of 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?

2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide has a molecular weight of 525.59 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide is sourced from PubChem (CID 21081468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).