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

C22H21F3N8O2 — CID 58532823

IUPAC[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4OC(F)(F)F)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H21F3N8O2/c1-14-13-18(29-28-14)26-19-16-6-4-8-33(16)30-21(27-19)32-11-9-31(10-12-32)20(34)15-5-2-3-7-17(15)35-22(23,24)25/h2-8,13H,9-12H2,1H3,(H2,26,27,28,29,30)
InChIKeyFREPCUWFAGSYBU-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.37
Rot. Bonds5

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

[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 58532823) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID58532823
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4OC(F)(F)F)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H21F3N8O2/c1-14-13-18(29-28-14)26-19-16-6-4-8-33(16)30-21(27-19)32-11-9-31(10-12-32)20(34)15-5-2-3-7-17(15)35-22(23,24)25/h2-8,13H,9-12H2,1H3,(H2,26,27,28,29,30)
InChIKeyFREPCUWFAGSYBU-UHFFFAOYSA-N
XLogP3.37
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 58532823) is [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4OC(F)(F)F)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is FREPCUWFAGSYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-14-13-18(29-28-14)26-19-16-6-4-8-33(16)30-21(27-19)32-11-9-31(10-12-32)20(34)15-5-2-3-7-17(15)35-22(23,24)25/h2-8,13H,9-12H2,1H3,(H2,26,27,28,29,30).
What are the key properties of [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 486.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 58532823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).