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]-2-(4-fluorophenyl)acetamide

C29H31F2N7O4 — CID 21081484

About 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]-2-(4-fluorophenyl)acetamide

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]-2-(4-fluorophenyl)acetamide (PubChem CID 21081484) has the molecular formula C29H31F2N7O4 and a molecular weight of 579.61 g/mol. Its IUPAC name is 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]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 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]-2-(4-fluorophenyl)acetamide
• PubChem CID: 21081484
• Molecular Formula: C29H31F2N7O4
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.24
• IUPAC Name: 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]-2-(4-fluorophenyl)acetamide
• SMILES: Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
• InChI: InChI=1S/C29H31F2N7O4/c1-19-25(41-14-13-37-11-9-36(2)10-12-37)17-38-27(19)28(32-18-33-38)42-24-8-7-22(16-23(24)31)34-29(40)35-26(39)15-20-3-5-21(30)6-4-20/h3-8,16-18H,9-15H2,1-2H3,(H2,34,35,39,40)
• InChIKey: JGKKVHUMEAYNGF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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]-2-(4-fluorophenyl)acetamide?

The IUPAC name of 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]-2-(4-fluorophenyl)acetamide (CID 21081484) is 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]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for 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]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for 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]-2-(4-fluorophenyl)acetamide is Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12.

What is the InChIKey of 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]-2-(4-fluorophenyl)acetamide?

The InChIKey is JGKKVHUMEAYNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O4/c1-19-25(41-14-13-37-11-9-36(2)10-12-37)17-38-27(19)28(32-18-33-38)42-24-8-7-22(16-23(24)31)34-29(40)35-26(39)15-20-3-5-21(30)6-4-20/h3-8,16-18H,9-15H2,1-2H3,(H2,34,35,39,40).

What are the key properties of 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]-2-(4-fluorophenyl)acetamide?

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]-2-(4-fluorophenyl)acetamide has a molecular weight of 579.61 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).