1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide

C26H32F4N4O6S — CID 174231255

IUPAC1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCC(n1c(=O)n(-c2cc(OCC(F)F)ncc2F)c2cc(F)c(C(=O)NC3(C)CCS(O)(O)CC3)cc21)C(C)(C)O
InChIInChI=1S/C26H32F4N4O6S/c1-14(25(2,3)37)33-19-9-15(23(35)32-26(4)5-7-41(38,39)8-6-26)16(27)10-20(19)34(24(33)36)18-11-22(31-12-17(18)28)40-13-21(29)30/h9-12,14,21,37-39H,5-8,13H2,1-4H3,(H,32,35)
InChIKeyVTPVJOYIVSBHFQ-UHFFFAOYSA-N
MW604.62 g/mol
LogP4.47
Rot. Bonds8

About 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide

1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide (PubChem CID 174231255) has the molecular formula C26H32F4N4O6S and a molecular weight of 604.62 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide
PubChem CID174231255
Molecular FormulaC26H32F4N4O6S
Molecular Weight604.62 g/mol
Exact Mass604.20
IUPAC Name1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCC(n1c(=O)n(-c2cc(OCC(F)F)ncc2F)c2cc(F)c(C(=O)NC3(C)CCS(O)(O)CC3)cc21)C(C)(C)O
InChIInChI=1S/C26H32F4N4O6S/c1-14(25(2,3)37)33-19-9-15(23(35)32-26(4)5-7-41(38,39)8-6-26)16(27)10-20(19)34(24(33)36)18-11-22(31-12-17(18)28)40-13-21(29)30/h9-12,14,21,37-39H,5-8,13H2,1-4H3,(H,32,35)
InChIKeyVTPVJOYIVSBHFQ-UHFFFAOYSA-N
XLogP4.47
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.62
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide (CID 174231255) is 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide is CC(n1c(=O)n(-c2cc(OCC(F)F)ncc2F)c2cc(F)c(C(=O)NC3(C)CCS(O)(O)CC3)cc21)C(C)(C)O.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide?
The InChIKey is VTPVJOYIVSBHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O6S/c1-14(25(2,3)37)33-19-9-15(23(35)32-26(4)5-7-41(38,39)8-6-26)16(27)10-20(19)34(24(33)36)18-11-22(31-12-17(18)28)40-13-21(29)30/h9-12,14,21,37-39H,5-8,13H2,1-4H3,(H,32,35).
What are the key properties of 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide?
1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide has a molecular weight of 604.62 g/mol, XLogP of 4.47, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 174231255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).