6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide

C22H23F3N4O5S — CID 171655429

IUPAC6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cc21
InChIInChI=1S/C22H23F3N4O5S/c1-22(5-7-35(31,32)8-6-22)28-20(30)19-27-15-4-3-14(10-16(15)29(19)2)34-21-17(33-12-18(24)25)9-13(23)11-26-21/h3-4,9-11,18H,5-8,12H2,1-2H3,(H,28,30)
InChIKeyYSZNXFBTSHBOSZ-UHFFFAOYSA-N
MW512.51 g/mol
LogP3.24
Rot. Bonds7

About 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide

6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide (PubChem CID 171655429) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide
PubChem CID171655429
Molecular FormulaC22H23F3N4O5S
Molecular Weight512.51 g/mol
Exact Mass512.13
IUPAC Name6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cc21
InChIInChI=1S/C22H23F3N4O5S/c1-22(5-7-35(31,32)8-6-22)28-20(30)19-27-15-4-3-14(10-16(15)29(19)2)34-21-17(33-12-18(24)25)9-13(23)11-26-21/h3-4,9-11,18H,5-8,12H2,1-2H3,(H,28,30)
InChIKeyYSZNXFBTSHBOSZ-UHFFFAOYSA-N
XLogP3.24
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-Difluoromethoxy-2-((3,4 dimethoxy-2-pyridyl)methylsulfonyl)-1H-benzimidazole
CID 195546
5-(2,2,2-Trifluoroethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 15163492
5-Difluoromethoxy-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 15163488
5-(2,2,2-Trifluoroethoxy)-2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 15163493
5-(1,1,2,2-Tetrafluoroethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 15163495
2-[(4,5-Dimethoxy-3-methyl-2-pyridyl)methylsulfinyl]-5-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
CID 15163497
US11691963, Example I-58-a
CID 157041644
US11691963, Example I-52
CID 157042027
US11691963, Example I-58-b
CID 166833562
N-(3,4-Dimethoxyphenyl)-2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)acetamide
CID 16020977
2-[(4,5-Dimethoxy-2-pyridyl)methylsulfinyl]-5-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
CID 15163496
6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-8-fluoro-5-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 171552814

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide?
The IUPAC name of 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide (CID 171655429) is 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide.
What is the SMILES notation for 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide?
The canonical SMILES for 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide is Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)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-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide?
The InChIKey is YSZNXFBTSHBOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-22(5-7-35(31,32)8-6-22)28-20(30)19-27-15-4-3-14(10-16(15)29(19)2)34-21-17(33-12-18(24)25)9-13(23)11-26-21/h3-4,9-11,18H,5-8,12H2,1-2H3,(H,28,30).
What are the key properties of 6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide?
6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-1-methyl-N-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 3.24, 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-(4-methyl-1,1-dioxothian-4-yl)benzimidazole-2-carboxamide is sourced from PubChem (CID 171655429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).