5-[[6-[5-(difluoromethyl)-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

C20H17F4N7O3 — CID 10073832

IUPAC5-[[6-[5-(difluoromethyl)-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(C(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C20H17F4N7O3/c1-8(2)14-10(19-28-29-20(34-19)16(23)24)6-31-15(14)17(25-7-26-31)27-13-4-9(18(32)30-33-3)11(21)5-12(13)22/h4-8,16H,1-3H3,(H,30,32)(H,25,26,27)
InChIKeyBPXQYAXTDCQZHB-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.15
Rot. Bonds7

About 5-[[6-[5-(difluoromethyl)-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-(difluoromethyl)-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 10073832) has the molecular formula C20H17F4N7O3 and a molecular weight of 479.39 g/mol. Its IUPAC name is 5-[[6-[5-(difluoromethyl)-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-(difluoromethyl)-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 CID10073832
Molecular FormulaC20H17F4N7O3
Molecular Weight479.39 g/mol
Exact Mass479.13
IUPAC Name5-[[6-[5-(difluoromethyl)-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(C(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C20H17F4N7O3/c1-8(2)14-10(19-28-29-20(34-19)16(23)24)6-31-15(14)17(25-7-26-31)27-13-4-9(18(32)30-33-3)11(21)5-12(13)22/h4-8,16H,1-3H3,(H,30,32)(H,25,26,27)
InChIKeyBPXQYAXTDCQZHB-UHFFFAOYSA-N
XLogP4.15
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.15
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-(difluoromethyl)-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-(difluoromethyl)-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 10073832) is 5-[[6-[5-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)o4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 5-[[6-[5-(difluoromethyl)-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 BPXQYAXTDCQZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N7O3/c1-8(2)14-10(19-28-29-20(34-19)16(23)24)6-31-15(14)17(25-7-26-31)27-13-4-9(18(32)30-33-3)11(21)5-12(13)22/h4-8,16H,1-3H3,(H,30,32)(H,25,26,27).
What are the key properties of 5-[[6-[5-(difluoromethyl)-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-(difluoromethyl)-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 479.39 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[5-(difluoromethyl)-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 10073832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).