5-[[6-(5-cyclopropyl-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

C22H21F2N7O3 — CID 11465545

IUPAC5-[[6-(5-cyclopropyl-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(C5CC5)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C22H21F2N7O3/c1-10(2)17-13(22-29-28-21(34-22)11-4-5-11)8-31-18(17)19(25-9-26-31)27-16-6-12(20(32)30-33-3)14(23)7-15(16)24/h6-11H,4-5H2,1-3H3,(H,30,32)(H,25,26,27)
InChIKeyQAGLJDWYCCJEHH-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.09
Rot. Bonds7

About 5-[[6-(5-cyclopropyl-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-cyclopropyl-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 11465545) has the molecular formula C22H21F2N7O3 and a molecular weight of 469.45 g/mol. Its IUPAC name is 5-[[6-(5-cyclopropyl-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-cyclopropyl-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 CID11465545
Molecular FormulaC22H21F2N7O3
Molecular Weight469.45 g/mol
Exact Mass469.17
IUPAC Name5-[[6-(5-cyclopropyl-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(C5CC5)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C22H21F2N7O3/c1-10(2)17-13(22-29-28-21(34-22)11-4-5-11)8-31-18(17)19(25-9-26-31)27-16-6-12(20(32)30-33-3)14(23)7-15(16)24/h6-11H,4-5H2,1-3H3,(H,30,32)(H,25,26,27)
InChIKeyQAGLJDWYCCJEHH-UHFFFAOYSA-N
XLogP4.09
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.09
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 5-[[6-(5-cyclopropyl-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-cyclopropyl-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 11465545) is 5-[[6-(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C5CC5)o4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 5-[[6-(5-cyclopropyl-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 QAGLJDWYCCJEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3/c1-10(2)17-13(22-29-28-21(34-22)11-4-5-11)8-31-18(17)19(25-9-26-31)27-16-6-12(20(32)30-33-3)14(23)7-15(16)24/h6-11H,4-5H2,1-3H3,(H,30,32)(H,25,26,27).
What are the key properties of 5-[[6-(5-cyclopropyl-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-cyclopropyl-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 469.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(5-cyclopropyl-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 11465545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).