(5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one

C24H23F3N8O2 — CID 139394875

About (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one

(5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one (PubChem CID 139394875) has the molecular formula C24H23F3N8O2 and a molecular weight of 512.50 g/mol. Its IUPAC name is (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one.

Molecular Properties

• Compound Name: (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one
• PubChem CID: 139394875
• Molecular Formula: C24H23F3N8O2
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.19
• IUPAC Name: (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one
• SMILES: C=C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(-c3ccnn3CC(F)(F)F)c3c(N)ncnn23)ccn1
• InChI: InChI=1S/C24H23F3N8O2/c1-4-15-11-37-23(2,3)22(36)34(15)19-9-14(5-7-29-19)18-10-16(20-21(28)30-13-32-35(18)20)17-6-8-31-33(17)12-24(25,26)27/h4-10,13,15H,1,11-12H2,2-3H3,(H2,28,30,32)/t15-/m0/s1
• InChIKey: FVBKPAPUJWCFRN-HNNXBMFYSA-N
• XLogP: 3.50
• TPSA: 116.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one?

The IUPAC name of (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one (CID 139394875) is (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one.

What is the SMILES notation for (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one?

The canonical SMILES for (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one is C=C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(-c3ccnn3CC(F)(F)F)c3c(N)ncnn23)ccn1.

What is the InChIKey of (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one?

The InChIKey is FVBKPAPUJWCFRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23F3N8O2/c1-4-15-11-37-23(2,3)22(36)34(15)19-9-14(5-7-29-19)18-10-16(20-21(28)30-13-32-35(18)20)17-6-8-31-33(17)12-24(25,26)27/h4-10,13,15H,1,11-12H2,2-3H3,(H2,28,30,32)/t15-/m0/s1.

What are the key properties of (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one?

(5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one has a molecular weight of 512.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-5-ethenyl-2,2-dimethylmorpholin-3-one is sourced from PubChem (CID 139394875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).