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

C23H22F4N8O — CID 58532752

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-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)Cc4ccc(F)cc4C(F)(F)F)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H22F4N8O/c1-14-11-19(31-30-14)28-21-18-3-2-6-35(18)32-22(29-21)34-9-7-33(8-10-34)20(36)12-15-4-5-16(24)13-17(15)23(25,26)27/h2-6,11,13H,7-10,12H2,1H3,(H2,28,29,30,31,32)
InChIKeyRCFNSMFJBFBIHP-UHFFFAOYSA-N
MW502.48 g/mol
LogP3.55
Rot. Bonds5

About 2-[4-fluoro-2-(trifluoromethyl)phenyl]-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-fluoro-2-(trifluoromethyl)phenyl]-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 58532752) has the molecular formula C23H22F4N8O and a molecular weight of 502.48 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-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-fluoro-2-(trifluoromethyl)phenyl]-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 CID58532752
Molecular FormulaC23H22F4N8O
Molecular Weight502.48 g/mol
Exact Mass502.19
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-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)Cc4ccc(F)cc4C(F)(F)F)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H22F4N8O/c1-14-11-19(31-30-14)28-21-18-3-2-6-35(18)32-22(29-21)34-9-7-33(8-10-34)20(36)12-15-4-5-16(24)13-17(15)23(25,26)27/h2-6,11,13H,7-10,12H2,1H3,(H2,28,29,30,31,32)
InChIKeyRCFNSMFJBFBIHP-UHFFFAOYSA-N
XLogP3.55
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-fluoro-2-(trifluoromethyl)phenyl]-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-fluoro-2-(trifluoromethyl)phenyl]-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-fluoro-2-(trifluoromethyl)phenyl]-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 58532752) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-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-fluoro-2-(trifluoromethyl)phenyl]-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-fluoro-2-(trifluoromethyl)phenyl]-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)Cc4ccc(F)cc4C(F)(F)F)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-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 RCFNSMFJBFBIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N8O/c1-14-11-19(31-30-14)28-21-18-3-2-6-35(18)32-22(29-21)34-9-7-33(8-10-34)20(36)12-15-4-5-16(24)13-17(15)23(25,26)27/h2-6,11,13H,7-10,12H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-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-fluoro-2-(trifluoromethyl)phenyl]-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 502.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-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 58532752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).