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

C22H24F2N8O3 — CID 11167666

IUPAC5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CN(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C22H24F2N8O3/c1-11(2)18-13(22-29-28-17(35-22)9-31(3)4)8-32-19(18)20(25-10-26-32)27-16-6-12(21(33)30-34-5)14(23)7-15(16)24/h6-8,10-11H,9H2,1-5H3,(H,30,33)(H,25,26,27)
InChIKeyINAKLRUQHGHALE-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.28
Rot. Bonds8

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

5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide (PubChem CID 11167666) has the molecular formula C22H24F2N8O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide.

Molecular Properties

Compound Name5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide
PubChem CID11167666
Molecular FormulaC22H24F2N8O3
Molecular Weight486.48 g/mol
Exact Mass486.19
IUPAC Name5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CN(C)C)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C22H24F2N8O3/c1-11(2)18-13(22-29-28-17(35-22)9-31(3)4)8-32-19(18)20(25-10-26-32)27-16-6-12(21(33)30-34-5)14(23)7-15(16)24/h6-8,10-11H,9H2,1-5H3,(H,30,33)(H,25,26,27)
InChIKeyINAKLRUQHGHALE-UHFFFAOYSA-N
XLogP3.28
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide?
The IUPAC name of 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide (CID 11167666) is 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide.
What is the SMILES notation for 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide?
The canonical SMILES for 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide is CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CN(C)C)o4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide?
The InChIKey is INAKLRUQHGHALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O3/c1-11(2)18-13(22-29-28-17(35-22)9-31(3)4)8-32-19(18)20(25-10-26-32)27-16-6-12(21(33)30-34-5)14(23)7-15(16)24/h6-8,10-11H,9H2,1-5H3,(H,30,33)(H,25,26,27).
What are the key properties of 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide?
5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide has a molecular weight of 486.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide is sourced from PubChem (CID 11167666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).