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

C20H19F2N7O3 — CID 10388672

IUPAC2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4noc(C)n4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C20H19F2N7O3/c1-9(2)16-12(18-25-10(3)32-27-18)7-29-17(16)19(23-8-24-29)26-15-5-11(20(30)28-31-4)13(21)6-14(15)22/h5-9H,1-4H3,(H,28,30)(H,23,24,26)
InChIKeyQJEWQEBJOYXWAW-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.52
Rot. Bonds6

About 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-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-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 10388672) has the molecular formula C20H19F2N7O3 and a molecular weight of 443.41 g/mol. Its IUPAC name is 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID10388672
Molecular FormulaC20H19F2N7O3
Molecular Weight443.41 g/mol
Exact Mass443.15
IUPAC Name2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4noc(C)n4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C20H19F2N7O3/c1-9(2)16-12(18-25-10(3)32-27-18)7-29-17(16)19(23-8-24-29)26-15-5-11(20(30)28-31-4)13(21)6-14(15)22/h5-9H,1-4H3,(H,28,30)(H,23,24,26)
InChIKeyQJEWQEBJOYXWAW-UHFFFAOYSA-N
XLogP3.52
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-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-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 10388672) is 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-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-1,2,4-oxadiazol-3-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-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CONC(=O)c1cc(Nc2ncnn3cc(-c4noc(C)n4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is QJEWQEBJOYXWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O3/c1-9(2)16-12(18-25-10(3)32-27-18)7-29-17(16)19(23-8-24-29)26-15-5-11(20(30)28-31-4)13(21)6-14(15)22/h5-9H,1-4H3,(H,28,30)(H,23,24,26).
What are the key properties of 2,4-difluoro-N-methoxy-5-[[6-(5-methyl-1,2,4-oxadiazol-3-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-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 443.41 g/mol, XLogP of 3.52, 6 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-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 10388672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).