1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

C21H23F3N4O5S — CID 174231243

IUPAC1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)NC3(C)CS(O)(O)C3)cc21
InChIInChI=1S/C21H23F3N4O5S/c1-11(2)27-16-6-12(18(29)26-21(3)9-34(31,32)10-21)4-5-14(16)28(20(27)30)15-7-17(33-19(23)24)25-8-13(15)22/h4-8,11,19,31-32H,9-10H2,1-3H3,(H,26,29)
InChIKeyGAWISIKKWYTQRT-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.76
Rot. Bonds6

About 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 174231243) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID174231243
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC Name1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)NC3(C)CS(O)(O)C3)cc21
InChIInChI=1S/C21H23F3N4O5S/c1-11(2)27-16-6-12(18(29)26-21(3)9-34(31,32)10-21)4-5-14(16)28(20(27)30)15-7-17(33-19(23)24)25-8-13(15)22/h4-8,11,19,31-32H,9-10H2,1-3H3,(H,26,29)
InChIKeyGAWISIKKWYTQRT-UHFFFAOYSA-N
XLogP3.76
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (CID 174231243) is 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cc(OC(F)F)ncc2F)c2ccc(C(=O)NC3(C)CS(O)(O)C3)cc21.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is GAWISIKKWYTQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-11(2)27-16-6-12(18(29)26-21(3)9-34(31,32)10-21)4-5-14(16)28(20(27)30)15-7-17(33-19(23)24)25-8-13(15)22/h4-8,11,19,31-32H,9-10H2,1-3H3,(H,26,29).
What are the key properties of 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 174231243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).