2,6-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 11642366

IUPAC2,6-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)c4c(F)cccc4F)cc3F)c12
InChIInChI=1S/C27H27F3N6O3/c1-17-23(38-13-12-35-10-8-34(2)9-11-35)15-36-25(17)27(31-16-32-36)39-22-7-6-18(14-21(22)30)33-26(37)24-19(28)4-3-5-20(24)29/h3-7,14-16H,8-13H2,1-2H3,(H,33,37)
InChIKeyRIBBCWWZYMCWOO-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.13
Rot. Bonds8

About 2,6-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

2,6-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 11642366) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2,6-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 Name2,6-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 CID11642366
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name2,6-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)c4c(F)cccc4F)cc3F)c12
InChIInChI=1S/C27H27F3N6O3/c1-17-23(38-13-12-35-10-8-34(2)9-11-35)15-36-25(17)27(31-16-32-36)39-22-7-6-18(14-21(22)30)33-26(37)24-19(28)4-3-5-20(24)29/h3-7,14-16H,8-13H2,1-2H3,(H,33,37)
InChIKeyRIBBCWWZYMCWOO-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

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Frequently Asked Questions

What is the IUPAC name of 2,6-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 2,6-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 11642366) is 2,6-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 2,6-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 2,6-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)c4c(F)cccc4F)cc3F)c12.
What is the InChIKey of 2,6-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 RIBBCWWZYMCWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-17-23(38-13-12-35-10-8-34(2)9-11-35)15-36-25(17)27(31-16-32-36)39-22-7-6-18(14-21(22)30)33-26(37)24-19(28)4-3-5-20(24)29/h3-7,14-16H,8-13H2,1-2H3,(H,33,37).
What are the key properties of 2,6-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?
2,6-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 2,6-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 11642366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).