4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one

C24H25FN8O2 — CID 130363124

IUPAC4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C24H25FN8O2/c1-14(34)32-8-7-31(23(35)24(32,2)3)20-9-15(5-6-18(20)25)19-10-17(16-11-28-30(4)12-16)21-22(26)27-13-29-33(19)21/h5-6,9-13H,7-8H2,1-4H3,(H2,26,27,29)
InChIKeyJMGKUUZMIAGZDL-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.49
Rot. Bonds3

About 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363124) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363124
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C24H25FN8O2/c1-14(34)32-8-7-31(23(35)24(32,2)3)20-9-15(5-6-18(20)25)19-10-17(16-11-28-30(4)12-16)21-22(26)27-13-29-33(19)21/h5-6,9-13H,7-8H2,1-4H3,(H2,26,27,29)
InChIKeyJMGKUUZMIAGZDL-UHFFFAOYSA-N
XLogP2.49
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one with MolForge

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Related Compounds

4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363412
4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
CID 130363267
1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 130363087
1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-4-(2-hydroxyacetyl)-3,3-dimethylpiperazin-2-one
CID 130362989
7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363230
7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363530
4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 145068288
4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one
CID 130363315
4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 130362943
2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 130362994
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(difluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130362962
4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130363149

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (CID 130363124) is 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is JMGKUUZMIAGZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-14(34)32-8-7-31(23(35)24(32,2)3)20-9-15(5-6-18(20)25)19-10-17(16-11-28-30(4)12-16)21-22(26)27-13-29-33(19)21/h5-6,9-13H,7-8H2,1-4H3,(H2,26,27,29).
What are the key properties of 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 476.52 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).