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

C29H31FN6O4 — CID 11699573

IUPAC3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
SMILESCC(=O)c1cccc(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCN(C)CC5)c(C)c34)c(F)c2)c1
InChIInChI=1S/C29H31FN6O4/c1-19-26(39-14-13-35-11-9-34(3)10-12-35)17-36-27(19)29(31-18-32-36)40-25-8-7-23(16-24(25)30)33-28(38)22-6-4-5-21(15-22)20(2)37/h4-8,15-18H,9-14H2,1-3H3,(H,33,38)
InChIKeyWTRBLDMEOQKMME-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.05
Rot. Bonds9

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

3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide (PubChem CID 11699573) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
PubChem CID11699573
Molecular FormulaC29H31FN6O4
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
SMILESCC(=O)c1cccc(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCN(C)CC5)c(C)c34)c(F)c2)c1
InChIInChI=1S/C29H31FN6O4/c1-19-26(39-14-13-35-11-9-34(3)10-12-35)17-36-27(19)29(31-18-32-36)40-25-8-7-23(16-24(25)30)33-28(38)22-6-4-5-21(15-22)20(2)37/h4-8,15-18H,9-14H2,1-3H3,(H,33,38)
InChIKeyWTRBLDMEOQKMME-UHFFFAOYSA-N
XLogP4.05
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide (CID 11699573) is 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide is CC(=O)c1cccc(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCN(C)CC5)c(C)c34)c(F)c2)c1.
What is the InChIKey of 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide?
The InChIKey is WTRBLDMEOQKMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-19-26(39-14-13-35-11-9-34(3)10-12-35)17-36-27(19)29(31-18-32-36)40-25-8-7-23(16-24(25)30)33-28(38)22-6-4-5-21(15-22)20(2)37/h4-8,15-18H,9-14H2,1-3H3,(H,33,38).
What are the key properties of 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide?
3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide has a molecular weight of 546.60 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 11699573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).