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

C28H30F2N6O3 — CID 21081576

IUPAC2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCN(C)CC5)c(C)c34)c(F)c2)c1
InChIInChI=1S/C28H30F2N6O3/c1-18-4-6-22(29)21(14-18)27(37)33-20-5-7-24(23(30)15-20)39-28-26-19(2)25(16-36(26)32-17-31-28)38-13-12-35-10-8-34(3)9-11-35/h4-7,14-17H,8-13H2,1-3H3,(H,33,37)
InChIKeyFWNHQACWPUSEBW-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.30
Rot. Bonds8

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

2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide (PubChem CID 21081576) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide
PubChem CID21081576
Molecular FormulaC28H30F2N6O3
Molecular Weight536.58 g/mol
Exact Mass536.23
IUPAC Name2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCN(C)CC5)c(C)c34)c(F)c2)c1
InChIInChI=1S/C28H30F2N6O3/c1-18-4-6-22(29)21(14-18)27(37)33-20-5-7-24(23(30)15-20)39-28-26-19(2)25(16-36(26)32-17-31-28)38-13-12-35-10-8-34(3)9-11-35/h4-7,14-17H,8-13H2,1-3H3,(H,33,37)
InChIKeyFWNHQACWPUSEBW-UHFFFAOYSA-N
XLogP4.30
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide?
The IUPAC name of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide (CID 21081576) is 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide.
What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide?
The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide is Cc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCN(C)CC5)c(C)c34)c(F)c2)c1.
What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide?
The InChIKey is FWNHQACWPUSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-18-4-6-22(29)21(14-18)27(37)33-20-5-7-24(23(30)15-20)39-28-26-19(2)25(16-36(26)32-17-31-28)38-13-12-35-10-8-34(3)9-11-35/h4-7,14-17H,8-13H2,1-3H3,(H,33,37).
What are the key properties of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide?
2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide has a molecular weight of 536.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide is sourced from PubChem (CID 21081576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).