2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

C23H24F2N8O2 — CID 142497909

IUPAC2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cn(C)cn4)c4cccn4n3)CC2)c(F)c1
InChIInChI=1S/C23H24F2N8O2/c1-30-13-20(26-14-30)27-22-19-4-3-5-33(19)29-23(28-22)32-8-6-31(7-9-32)21(34)12-16-17(24)10-15(35-2)11-18(16)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,27,28,29)
InChIKeyBEEBHGDJIIYTKR-UHFFFAOYSA-N
MW482.50 g/mol
LogP2.38
Rot. Bonds6

About 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 142497909) has the molecular formula C23H24F2N8O2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
PubChem CID142497909
Molecular FormulaC23H24F2N8O2
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cn(C)cn4)c4cccn4n3)CC2)c(F)c1
InChIInChI=1S/C23H24F2N8O2/c1-30-13-20(26-14-30)27-22-19-4-3-5-33(19)29-23(28-22)32-8-6-31(7-9-32)21(34)12-16-17(24)10-15(35-2)11-18(16)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,27,28,29)
InChIKeyBEEBHGDJIIYTKR-UHFFFAOYSA-N
XLogP2.38
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (CID 142497909) is 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is COc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cn(C)cn4)c4cccn4n3)CC2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is BEEBHGDJIIYTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O2/c1-30-13-20(26-14-30)27-22-19-4-3-5-33(19)29-23(28-22)32-8-6-31(7-9-32)21(34)12-16-17(24)10-15(35-2)11-18(16)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 482.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-methylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142497909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).