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

C24H21F4N7O2 — CID 146645903

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

4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one (PubChem CID 146645903) has the molecular formula C24H21F4N7O2 and a molecular weight of 515.47 g/mol. Its IUPAC name is 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one.

Molecular Properties

• Compound Name: 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one
• PubChem CID: 146645903
• Molecular Formula: C24H21F4N7O2
• Molecular Weight: 515.47 g/mol
• Exact Mass: 515.17
• IUPAC Name: 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one
• SMILES: C=C1COC(C)(C)C(=O)N1c1cc(-c2cc(-c3ccnn3CC(F)(F)F)c3c(N)ncnn23)ccc1F
• InChI: InChI=1S/C24H21F4N7O2/c1-13-10-37-23(2,3)22(36)34(13)19-8-14(4-5-16(19)25)18-9-15(20-21(29)30-12-32-35(18)20)17-6-7-31-33(17)11-24(26,27)28/h4-9,12H,1,10-11H2,2-3H3,(H2,29,30,32)
• InChIKey: SHHPIBPFHMTXBS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one?

The IUPAC name of 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one (CID 146645903) is 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one.

What is the SMILES notation for 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one?

The canonical SMILES for 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one is C=C1COC(C)(C)C(=O)N1c1cc(-c2cc(-c3ccnn3CC(F)(F)F)c3c(N)ncnn23)ccc1F.

What is the InChIKey of 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one?

The InChIKey is SHHPIBPFHMTXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N7O2/c1-13-10-37-23(2,3)22(36)34(13)19-8-14(4-5-16(19)25)18-9-15(20-21(29)30-12-32-35(18)20)17-6-7-31-33(17)11-24(26,27)28/h4-9,12H,1,10-11H2,2-3H3,(H2,29,30,32).

What are the key properties of 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one?

4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one has a molecular weight of 515.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2-dimethyl-5-methylidenemorpholin-3-one is sourced from PubChem (CID 146645903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).