2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

C22H23FN8O — CID 53318284

IUPAC2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4F)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23FN8O/c1-15-13-19(27-26-15)24-21-18-7-4-8-31(18)28-22(25-21)30-11-9-29(10-12-30)20(32)14-16-5-2-3-6-17(16)23/h2-8,13H,9-12,14H2,1H3,(H2,24,25,26,27,28)
InChIKeyXAWQBFNSUIBUSA-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.53
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 53318284) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
PubChem CID53318284
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4F)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23FN8O/c1-15-13-19(27-26-15)24-21-18-7-4-8-31(18)28-22(25-21)30-11-9-29(10-12-30)20(32)14-16-5-2-3-6-17(16)23/h2-8,13H,9-12,14H2,1H3,(H2,24,25,26,27,28)
InChIKeyXAWQBFNSUIBUSA-UHFFFAOYSA-N
XLogP2.53
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (CID 53318284) is 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4F)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is XAWQBFNSUIBUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-15-13-19(27-26-15)24-21-18-7-4-8-31(18)28-22(25-21)30-11-9-29(10-12-30)20(32)14-16-5-2-3-6-17(16)23/h2-8,13H,9-12,14H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 434.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53318284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).