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

C20H19ClF2N4O5S — CID 171655155

IUPAC6-[[5-chloro-3-(2,2-difluoroethoxy)-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(Cl)cc3OCC(F)F)cc21
InChIInChI=1S/C20H19ClF2N4O5S/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)
InChIKeyGPWBKVQLNGXDPJ-UHFFFAOYSA-N
MW500.91 g/mol
LogP2.97
Rot. Bonds7

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

6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide (PubChem CID 171655155) has the molecular formula C20H19ClF2N4O5S and a molecular weight of 500.91 g/mol. Its IUPAC name is 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide
PubChem CID171655155
Molecular FormulaC20H19ClF2N4O5S
Molecular Weight500.91 g/mol
Exact Mass500.07
IUPAC Name6-[[5-chloro-3-(2,2-difluoroethoxy)-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(Cl)cc3OCC(F)F)cc21
InChIInChI=1S/C20H19ClF2N4O5S/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)
InChIKeyGPWBKVQLNGXDPJ-UHFFFAOYSA-N
XLogP2.97
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
US20240254114, Example 31
CID 171655163
US20240254114, Example 33
CID 171655253
US20240254114, Example 13
CID 171655263
US20240254114, Example 14
CID 171655274
US20240254114, Example 19
CID 171655280
US20240254114, Example 15
CID 171655429
US20240254114, Example 16
CID 171655457
US20240254114, Example 18
CID 171655544
US20240254114, Example 17
CID 171655556
6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-N-(2,2,4-trimethyl-1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 176039438
6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 176911217

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The IUPAC name of 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide (CID 171655155) is 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide.
What is the SMILES notation for 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The canonical SMILES for 6-[[5-chloro-3-(2,2-difluoroethoxy)-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(Cl)cc3OCC(F)F)cc21.
What is the InChIKey of 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The InChIKey is GPWBKVQLNGXDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O5S/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-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide has a molecular weight of 500.91 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide is sourced from PubChem (CID 171655155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).