2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

C21H18F5N7O3 — CID 11455031

About 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 11455031) has the molecular formula C21H18F5N7O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
• PubChem CID: 11455031
• Molecular Formula: C21H18F5N7O3
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.14
• IUPAC Name: 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
• SMILES: CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F
• InChI: InChI=1S/C21H18F5N7O3/c1-9(2)16-11(20-31-30-15(36-20)6-21(24,25)26)7-33-17(16)18(27-8-28-33)29-14-4-10(19(34)32-35-3)12(22)5-13(14)23/h4-5,7-9H,6H2,1-3H3,(H,32,34)(H,27,28,29)
• InChIKey: KNCMFVBGBJGBGI-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 119.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?

The IUPAC name of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 11455031) is 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

What is the SMILES notation for 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?

The canonical SMILES for 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?

The InChIKey is KNCMFVBGBJGBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N7O3/c1-9(2)16-11(20-31-30-15(36-20)6-21(24,25)26)7-33-17(16)18(27-8-28-33)29-14-4-10(19(34)32-35-3)12(22)5-13(14)23/h4-5,7-9H,6H2,1-3H3,(H,32,34)(H,27,28,29).

What are the key properties of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?

2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 511.41 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 11455031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).