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

C27H28FN7O5 — CID 11628154

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]-3-nitrobenzamide

N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-nitrobenzamide (PubChem CID 11628154) has the molecular formula C27H28FN7O5 and a molecular weight of 549.56 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]-3-nitrobenzamide.

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]-3-nitrobenzamide
• PubChem CID: 11628154
• Molecular Formula: C27H28FN7O5
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• 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]-3-nitrobenzamide
• SMILES: Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3F)c12
• InChI: InChI=1S/C27H28FN7O5/c1-18-24(39-13-12-33-10-8-32(2)9-11-33)16-34-25(18)27(29-17-30-34)40-23-7-6-20(15-22(23)28)31-26(36)19-4-3-5-21(14-19)35(37)38/h3-7,14-17H,8-13H2,1-2H3,(H,31,36)
• InChIKey: RFVILQQPFQLDDR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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]-3-nitrobenzamide?

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]-3-nitrobenzamide (CID 11628154) 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]-3-nitrobenzamide.

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]-3-nitrobenzamide?

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]-3-nitrobenzamide is Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)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]-3-nitrobenzamide?

The InChIKey is RFVILQQPFQLDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O5/c1-18-24(39-13-12-33-10-8-32(2)9-11-33)16-34-25(18)27(29-17-30-34)40-23-7-6-20(15-22(23)28)31-26(36)19-4-3-5-21(14-19)35(37)38/h3-7,14-17H,8-13H2,1-2H3,(H,31,36).

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]-3-nitrobenzamide?

N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-nitrobenzamide has a molecular weight of 549.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3-nitrobenzamide is sourced from PubChem (CID 11628154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).