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

C20H16F5N7O3 — CID 11488852

IUPAC2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C20H16F5N7O3/c1-8(2)14-10(18-29-30-19(35-18)20(23,24)25)6-32-15(14)16(26-7-27-32)28-13-4-9(17(33)31-34-3)11(21)5-12(13)22/h4-8H,1-3H3,(H,31,33)(H,26,27,28)
InChIKeyJLXBHBVYBGZIEY-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.23
Rot. Bonds6

About 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(trifluoromethyl)-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-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 11488852) has the molecular formula C20H16F5N7O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID11488852
Molecular FormulaC20H16F5N7O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Name2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C20H16F5N7O3/c1-8(2)14-10(18-29-30-19(35-18)20(23,24)25)6-32-15(14)16(26-7-27-32)28-13-4-9(17(33)31-34-3)11(21)5-12(13)22/h4-8H,1-3H3,(H,31,33)(H,26,27,28)
InChIKeyJLXBHBVYBGZIEY-UHFFFAOYSA-N
XLogP4.23
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.23
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-[[5-propan-2-yl-6-[5-(trifluoromethyl)-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-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 11488852) is 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(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-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is JLXBHBVYBGZIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N7O3/c1-8(2)14-10(18-29-30-19(35-18)20(23,24)25)6-32-15(14)16(26-7-27-32)28-13-4-9(17(33)31-34-3)11(21)5-12(13)22/h4-8H,1-3H3,(H,31,33)(H,26,27,28).
What are the key properties of 2,4-difluoro-N-methoxy-5-[[5-propan-2-yl-6-[5-(trifluoromethyl)-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-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 497.38 g/mol, XLogP of 4.23, 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-[[5-propan-2-yl-6-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 11488852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).