6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide

C20H19F3N4O5S — CID 171655457

IUPAC6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cc21
InChIInChI=1S/C20H19F3N4O5S/c1-20(9-33(29,30)10-20)26-18(28)17-25-13-4-3-12(6-14(13)27(17)2)32-19-15(31-8-16(22)23)5-11(21)7-24-19/h3-7,16H,8-10H2,1-2H3,(H,26,28)
InChIKeyHKHQXNDOSURVFQ-UHFFFAOYSA-N
MW484.46 g/mol
LogP2.46
Rot. Bonds7

About 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide

6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide (PubChem CID 171655457) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide
PubChem CID171655457
Molecular FormulaC20H19F3N4O5S
Molecular Weight484.46 g/mol
Exact Mass484.10
IUPAC Name6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cc21
InChIInChI=1S/C20H19F3N4O5S/c1-20(9-33(29,30)10-20)26-18(28)17-25-13-4-3-12(6-14(13)27(17)2)32-19-15(31-8-16(22)23)5-11(21)7-24-19/h3-7,16H,8-10H2,1-2H3,(H,26,28)
InChIKeyHKHQXNDOSURVFQ-UHFFFAOYSA-N
XLogP2.46
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The IUPAC name of 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide (CID 171655457) is 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide.
What is the SMILES notation for 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The canonical SMILES for 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide is Cn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cc21.
What is the InChIKey of 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The InChIKey is HKHQXNDOSURVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c1-20(9-33(29,30)10-20)26-18(28)17-25-13-4-3-12(6-14(13)27(17)2)32-19-15(31-8-16(22)23)5-11(21)7-24-19/h3-7,16H,8-10H2,1-2H3,(H,26,28).
What are the key properties of 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide has a molecular weight of 484.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide is sourced from PubChem (CID 171655457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).