methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate

C25H27F3N8O3 — CID 162575553

About methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate

methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate (PubChem CID 162575553) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate
• PubChem CID: 162575553
• Molecular Formula: C25H27F3N8O3
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.22
• IUPAC Name: methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(O)C1(C)C
• InChI: InChI=1S/C25H27F3N8O3/c1-24(2)22(37)33(9-10-34(24)23(38)39-3)16-6-4-5-15(11-16)19-12-17(20-21(29)30-14-32-36(19)20)18-7-8-31-35(18)13-25(26,27)28/h4-8,11-12,14,22,37H,9-10,13H2,1-3H3,(H2,29,30,32)
• InChIKey: XMEBEAHSNZSXRG-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate?

The IUPAC name of methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate (CID 162575553) is methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate is COC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(O)C1(C)C.

What is the InChIKey of methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate?

The InChIKey is XMEBEAHSNZSXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-24(2)22(37)33(9-10-34(24)23(38)39-3)16-6-4-5-15(11-16)19-12-17(20-21(29)30-14-32-36(19)20)18-7-8-31-35(18)13-25(26,27)28/h4-8,11-12,14,22,37H,9-10,13H2,1-3H3,(H2,29,30,32).

What are the key properties of methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate?

methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 544.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-hydroxy-2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 162575553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).