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

C28H31FN8O3 — CID 130362948

IUPAC4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C28H31FN8O3/c1-17(38)35-11-10-34(27(39)28(35,2)3)24-14-18(4-5-21(24)29)23-15-20(25-26(30)31-16-33-37(23)25)22-6-9-32-36(22)19-7-12-40-13-8-19/h4-6,9,14-16,19H,7-8,10-13H2,1-3H3,(H2,30,31,33)
InChIKeyRJYNPIOBLVUJKW-UHFFFAOYSA-N
MW546.61 g/mol
LogP3.31
Rot. Bonds4

About 4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-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-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130362948) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-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-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130362948
Molecular FormulaC28H31FN8O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C28H31FN8O3/c1-17(38)35-11-10-34(27(39)28(35,2)3)24-14-18(4-5-21(24)29)23-15-20(25-26(30)31-16-33-37(23)25)22-6-9-32-36(22)19-7-12-40-13-8-19/h4-6,9,14-16,19H,7-8,10-13H2,1-3H3,(H2,30,31,33)
InChIKeyRJYNPIOBLVUJKW-UHFFFAOYSA-N
XLogP3.31
TPSA123.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-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-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (CID 130362948) is 4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-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-[2-(oxan-4-yl)pyrazol-3-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-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is RJYNPIOBLVUJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-17(38)35-11-10-34(27(39)28(35,2)3)24-14-18(4-5-21(24)29)23-15-20(25-26(30)31-16-33-37(23)25)22-6-9-32-36(22)19-7-12-40-13-8-19/h4-6,9,14-16,19H,7-8,10-13H2,1-3H3,(H2,30,31,33).
What are the key properties of 4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-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-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 546.61 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130362948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).