1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one

C24H27F3N6O3 — CID 130362965

About 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one

1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 130362965) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
• PubChem CID: 130362965
• Molecular Formula: C24H27F3N6O3
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.21
• IUPAC Name: 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
• SMILES: CC(C)(O)CC(=O)N1CCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
• InChI: InChI=1S/C24H27F3N6O3/c1-22(2,36)12-18(34)32-9-8-31(21(35)23(32,3)4)15-7-5-6-14(10-15)17-11-16(24(25,26)27)19-20(28)29-13-30-33(17)19/h5-7,10-11,13,36H,8-9,12H2,1-4H3,(H2,28,29,30)
• InChIKey: FTLQUMSFBXCLAJ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one?

The IUPAC name of 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one (CID 130362965) is 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one is CC(C)(O)CC(=O)N1CCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C.

What is the InChIKey of 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one?

The InChIKey is FTLQUMSFBXCLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-22(2,36)12-18(34)32-9-8-31(21(35)23(32,3)4)15-7-5-6-14(10-15)17-11-16(24(25,26)27)19-20(28)29-13-30-33(17)19/h5-7,10-11,13,36H,8-9,12H2,1-4H3,(H2,28,29,30).

What are the key properties of 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one?

1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 504.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130362965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).