2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

C21H20F2N6O3 — CID 10388612

About 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 10388612) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
• PubChem CID: 10388612
• Molecular Formula: C21H20F2N6O3
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
• SMILES: CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F
• InChI: InChI=1S/C21H20F2N6O3/c1-10(2)17-13(21-24-7-11(3)32-21)8-29-18(17)19(25-9-26-29)27-16-5-12(20(30)28-31-4)14(22)6-15(16)23/h5-10H,1-4H3,(H,28,30)(H,25,26,27)
• InChIKey: STINDBVFOPRZHE-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 106.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?

The IUPAC name of 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 10388612) is 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

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

The canonical SMILES for 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F.

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

The InChIKey is STINDBVFOPRZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-10(2)17-13(21-24-7-11(3)32-21)8-29-18(17)19(25-9-26-29)27-16-5-12(20(30)28-31-4)14(22)6-15(16)23/h5-10H,1-4H3,(H,28,30)(H,25,26,27).

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

2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 442.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,3-oxazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 10388612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).