3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide

C23H26F2N4O5S — CID 163200596

IUPAC3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2cnc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H26F2N4O5S/c1-14(2)28-18-12-17(20(30)27-23(3)7-9-35(32,33)10-8-23)26-13-19(18)29(22(28)31)15-5-4-6-16(11-15)34-21(24)25/h4-6,11-14,21H,7-10H2,1-3H3,(H,27,30)
InChIKeyNWSKFSSJXVULII-UHFFFAOYSA-N
MW508.55 g/mol
LogP3.07
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 163200596) has the molecular formula C23H26F2N4O5S and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
PubChem CID163200596
Molecular FormulaC23H26F2N4O5S
Molecular Weight508.55 g/mol
Exact Mass508.16
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2cnc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H26F2N4O5S/c1-14(2)28-18-12-17(20(30)27-23(3)7-9-35(32,33)10-8-23)26-13-19(18)29(22(28)31)15-5-4-6-16(11-15)34-21(24)25/h4-6,11-14,21H,7-10H2,1-3H3,(H,27,30)
InChIKeyNWSKFSSJXVULII-UHFFFAOYSA-N
XLogP3.07
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 163200580
1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 163200527
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
CID 163200781
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
CID 163242183
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164949672
1-[5-(difluoromethoxy)-3-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 174231258
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 165060744
methyl 6-chloro-1-[3-(difluoromethoxy)phenyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate
CID 163242126

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide (CID 163200596) is 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide is CC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2cnc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is NWSKFSSJXVULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O5S/c1-14(2)28-18-12-17(20(30)27-23(3)7-9-35(32,33)10-8-23)26-13-19(18)29(22(28)31)15-5-4-6-16(11-15)34-21(24)25/h4-6,11-14,21H,7-10H2,1-3H3,(H,27,30).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 163200596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).