2,5-difluoro-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

C27H27F3N6O3 — CID 11699504

IUPAC2,5-difluoro-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
SMILESCc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cc(F)ccc4F)cc3F)c12
InChIInChI=1S/C27H27F3N6O3/c1-17-24(38-12-11-35-9-7-34(2)8-10-35)15-36-25(17)27(31-16-32-36)39-23-6-4-19(14-22(23)30)33-26(37)20-13-18(28)3-5-21(20)29/h3-6,13-16H,7-12H2,1-2H3,(H,33,37)
InChIKeyBLAYOGMXAWDIJF-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.13
Rot. Bonds8

About 2,5-difluoro-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

2,5-difluoro-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 11699504) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2,5-difluoro-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 Name2,5-difluoro-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 CID11699504
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name2,5-difluoro-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
SMILESCc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cc(F)ccc4F)cc3F)c12
InChIInChI=1S/C27H27F3N6O3/c1-17-24(38-12-11-35-9-7-34(2)8-10-35)15-36-25(17)27(31-16-32-36)39-23-6-4-19(14-22(23)30)33-26(37)20-13-18(28)3-5-21(20)29/h3-6,13-16H,7-12H2,1-2H3,(H,33,37)
InChIKeyBLAYOGMXAWDIJF-UHFFFAOYSA-N
XLogP4.13
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,5-difluoro-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-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 2,5-difluoro-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 11699504) is 2,5-difluoro-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 2,5-difluoro-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 2,5-difluoro-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 Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cc(F)ccc4F)cc3F)c12.
What is the InChIKey of 2,5-difluoro-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 BLAYOGMXAWDIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-17-24(38-12-11-35-9-7-34(2)8-10-35)15-36-25(17)27(31-16-32-36)39-23-6-4-19(14-22(23)30)33-26(37)20-13-18(28)3-5-21(20)29/h3-6,13-16H,7-12H2,1-2H3,(H,33,37).
What are the key properties of 2,5-difluoro-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?
2,5-difluoro-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 540.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-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 11699504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).