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

C21H21F2N7O5S — CID 10436729

IUPAC2,4-difluoro-N-methoxy-5-[[6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CS(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C21H21F2N7O5S/c1-10(2)17-12(21-28-27-16(35-21)8-36(4,32)33)7-30-18(17)19(24-9-25-30)26-15-5-11(20(31)29-34-3)13(22)6-14(15)23/h5-7,9-10H,8H2,1-4H3,(H,29,31)(H,24,25,26)
InChIKeyPLKAJXMYXBXIGX-UHFFFAOYSA-N
MW521.51 g/mol
LogP2.76
Rot. Bonds8

About 2,4-difluoro-N-methoxy-5-[[6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-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-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 10436729) has the molecular formula C21H21F2N7O5S and a molecular weight of 521.51 g/mol. Its IUPAC name is 2,4-difluoro-N-methoxy-5-[[6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-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-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID10436729
Molecular FormulaC21H21F2N7O5S
Molecular Weight521.51 g/mol
Exact Mass521.13
IUPAC Name2,4-difluoro-N-methoxy-5-[[6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CS(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C21H21F2N7O5S/c1-10(2)17-12(21-28-27-16(35-21)8-36(4,32)33)7-30-18(17)19(24-9-25-30)26-15-5-11(20(31)29-34-3)13(22)6-14(15)23/h5-7,9-10H,8H2,1-4H3,(H,29,31)(H,24,25,26)
InChIKeyPLKAJXMYXBXIGX-UHFFFAOYSA-N
XLogP2.76
TPSA153.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(methylsulfonylmethyl)-1,3,4-oxadiazol-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-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 10436729) is 2,4-difluoro-N-methoxy-5-[[6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-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-(methylsulfonylmethyl)-1,3,4-oxadiazol-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-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CS(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-methoxy-5-[[6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is PLKAJXMYXBXIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O5S/c1-10(2)17-12(21-28-27-16(35-21)8-36(4,32)33)7-30-18(17)19(24-9-25-30)26-15-5-11(20(31)29-34-3)13(22)6-14(15)23/h5-7,9-10H,8H2,1-4H3,(H,29,31)(H,24,25,26).
What are the key properties of 2,4-difluoro-N-methoxy-5-[[6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-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-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 521.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-methoxy-5-[[6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 10436729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).