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

C27H27F2N7O3 — CID 21081481

About N-[[3-fluoro-4-[5-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081481) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[[3-fluoro-4-[5-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 21081481
• Molecular Formula: C27H27F2N7O3
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[[3-fluoro-4-[5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: CN1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
• InChI: InChI=1S/C27H27F2N7O3/c1-34-10-12-35(13-11-34)16-19-8-9-36-25(19)26(30-17-31-36)39-23-7-6-21(15-22(23)29)32-27(38)33-24(37)14-18-2-4-20(28)5-3-18/h2-9,15,17H,10-14,16H2,1H3,(H2,32,33,37,38)
• InChIKey: XMTAJBTUPLHEDT-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[5-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081481) is N-[[3-fluoro-4-[5-[(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CN1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1.

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

The InChIKey is XMTAJBTUPLHEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-34-10-12-35(13-11-34)16-19-8-9-36-25(19)26(30-17-31-36)39-23-7-6-21(15-22(23)29)32-27(38)33-24(37)14-18-2-4-20(28)5-3-18/h2-9,15,17H,10-14,16H2,1H3,(H2,32,33,37,38).

What are the key properties of N-[[3-fluoro-4-[5-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 535.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).