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

C22H23FN8O2 — CID 58532682

IUPAC2-(4-fluorophenyl)-2-hydroxy-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)C(O)c4ccc(F)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23FN8O2/c1-14-13-18(27-26-14)24-20-17-3-2-8-31(17)28-22(25-20)30-11-9-29(10-12-30)21(33)19(32)15-4-6-16(23)7-5-15/h2-8,13,19,32H,9-12H2,1H3,(H2,24,25,26,27,28)
InChIKeyADKYXNIEBIMKHL-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.03
Rot. Bonds5

About 2-(4-fluorophenyl)-2-hydroxy-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-(4-fluorophenyl)-2-hydroxy-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 58532682) has the molecular formula C22H23FN8O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-hydroxy-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-(4-fluorophenyl)-2-hydroxy-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 CID58532682
Molecular FormulaC22H23FN8O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name2-(4-fluorophenyl)-2-hydroxy-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)C(O)c4ccc(F)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23FN8O2/c1-14-13-18(27-26-14)24-20-17-3-2-8-31(17)28-22(25-20)30-11-9-29(10-12-30)21(33)19(32)15-4-6-16(23)7-5-15/h2-8,13,19,32H,9-12H2,1H3,(H2,24,25,26,27,28)
InChIKeyADKYXNIEBIMKHL-UHFFFAOYSA-N
XLogP2.03
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-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-(4-fluorophenyl)-2-hydroxy-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-(4-fluorophenyl)-2-hydroxy-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 58532682) is 2-(4-fluorophenyl)-2-hydroxy-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-(4-fluorophenyl)-2-hydroxy-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-(4-fluorophenyl)-2-hydroxy-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)C(O)c4ccc(F)cc4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-(4-fluorophenyl)-2-hydroxy-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 ADKYXNIEBIMKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2/c1-14-13-18(27-26-14)24-20-17-3-2-8-31(17)28-22(25-20)30-11-9-29(10-12-30)21(33)19(32)15-4-6-16(23)7-5-15/h2-8,13,19,32H,9-12H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-(4-fluorophenyl)-2-hydroxy-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-(4-fluorophenyl)-2-hydroxy-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 450.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-hydroxy-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 58532682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).