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

C19H17F2N7O3 — CID 11464544

IUPAC2,4-difluoro-N-methoxy-5-[[6-(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(-c4nnco4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C19H17F2N7O3/c1-9(2)15-11(19-26-23-8-31-19)6-28-16(15)17(22-7-24-28)25-14-4-10(18(29)27-30-3)12(20)5-13(14)21/h4-9H,1-3H3,(H,27,29)(H,22,24,25)
InChIKeyMMHADELJVDMSNQ-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.22
Rot. Bonds6

About 2,4-difluoro-N-methoxy-5-[[6-(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-(1,3,4-oxadiazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 11464544) has the molecular formula C19H17F2N7O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2,4-difluoro-N-methoxy-5-[[6-(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-(1,3,4-oxadiazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID11464544
Molecular FormulaC19H17F2N7O3
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Name2,4-difluoro-N-methoxy-5-[[6-(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(-c4nnco4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C19H17F2N7O3/c1-9(2)15-11(19-26-23-8-31-19)6-28-16(15)17(22-7-24-28)25-14-4-10(18(29)27-30-3)12(20)5-13(14)21/h4-9H,1-3H3,(H,27,29)(H,22,24,25)
InChIKeyMMHADELJVDMSNQ-UHFFFAOYSA-N
XLogP3.22
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.22
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-(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-(1,3,4-oxadiazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 11464544) is 2,4-difluoro-N-methoxy-5-[[6-(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-(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-(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(-c4nnco4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-methoxy-5-[[6-(1,3,4-oxadiazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is MMHADELJVDMSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7O3/c1-9(2)15-11(19-26-23-8-31-19)6-28-16(15)17(22-7-24-28)25-14-4-10(18(29)27-30-3)12(20)5-13(14)21/h4-9H,1-3H3,(H,27,29)(H,22,24,25).
What are the key properties of 2,4-difluoro-N-methoxy-5-[[6-(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-(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 429.39 g/mol, XLogP of 3.22, 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-(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 11464544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).