1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one

C24H24F4N8O3S — CID 130363445

IUPAC1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one
SMILESCC1(C)C(=O)N(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2F)CCN1S(C)(=O)=O
InChIInChI=1S/C24H24F4N8O3S/c1-23(2)22(37)33(9-10-35(23)40(3,38)39)17-6-4-5-14(19(17)25)18-11-15(20-21(29)30-13-32-36(18)20)16-7-8-31-34(16)12-24(26,27)28/h4-8,11,13H,9-10,12H2,1-3H3,(H2,29,30,32)
InChIKeyIUJIGGFATYBVKJ-UHFFFAOYSA-N
MW580.57 g/mol
LogP2.93
Rot. Bonds5

About 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one

1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one (PubChem CID 130363445) has the molecular formula C24H24F4N8O3S and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one
PubChem CID130363445
Molecular FormulaC24H24F4N8O3S
Molecular Weight580.57 g/mol
Exact Mass580.16
IUPAC Name1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one
SMILESCC1(C)C(=O)N(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2F)CCN1S(C)(=O)=O
InChIInChI=1S/C24H24F4N8O3S/c1-23(2)22(37)33(9-10-35(23)40(3,38)39)17-6-4-5-14(19(17)25)18-11-15(20-21(29)30-13-32-36(18)20)16-7-8-31-34(16)12-24(26,27)28/h4-8,11,13H,9-10,12H2,1-3H3,(H2,29,30,32)
InChIKeyIUJIGGFATYBVKJ-UHFFFAOYSA-N
XLogP2.93
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one?
The IUPAC name of 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one (CID 130363445) is 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one.
What is the SMILES notation for 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one?
The canonical SMILES for 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one is CC1(C)C(=O)N(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2F)CCN1S(C)(=O)=O.
What is the InChIKey of 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one?
The InChIKey is IUJIGGFATYBVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N8O3S/c1-23(2)22(37)33(9-10-35(23)40(3,38)39)17-6-4-5-14(19(17)25)18-11-15(20-21(29)30-13-32-36(18)20)16-7-8-31-34(16)12-24(26,27)28/h4-8,11,13H,9-10,12H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one?
1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one has a molecular weight of 580.57 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethyl-4-methylsulfonylpiperazin-2-one is sourced from PubChem (CID 130363445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).