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

C24H27F3N4O5S — CID 163200611

IUPAC1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cc(OCC(F)F)ccn2)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C24H27F3N4O5S/c1-14(2)30-18-11-16(22(32)29-24(3)5-8-37(34,35)9-6-24)17(25)12-19(18)31(23(30)33)21-10-15(4-7-28-21)36-13-20(26)27/h4,7,10-12,14,20H,5-6,8-9,13H2,1-3H3,(H,29,32)
InChIKeyLTJVXBKNSBRZGY-UHFFFAOYSA-N
MW540.56 g/mol
LogP3.25
Rot. Bonds7

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

1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 163200611) has the molecular formula C24H27F3N4O5S and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID163200611
Molecular FormulaC24H27F3N4O5S
Molecular Weight540.56 g/mol
Exact Mass540.17
IUPAC Name1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cc(OCC(F)F)ccn2)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C24H27F3N4O5S/c1-14(2)30-18-11-16(22(32)29-24(3)5-8-37(34,35)9-6-24)17(25)12-19(18)31(23(30)33)21-10-15(4-7-28-21)36-13-20(26)27/h4,7,10-12,14,20H,5-6,8-9,13H2,1-3H3,(H,29,32)
InChIKeyLTJVXBKNSBRZGY-UHFFFAOYSA-N
XLogP3.25
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-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-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (CID 163200611) is 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cc(OCC(F)F)ccn2)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is LTJVXBKNSBRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O5S/c1-14(2)30-18-11-16(22(32)29-24(3)5-8-37(34,35)9-6-24)17(25)12-19(18)31(23(30)33)21-10-15(4-7-28-21)36-13-20(26)27/h4,7,10-12,14,20H,5-6,8-9,13H2,1-3H3,(H,29,32).
What are the key properties of 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)-2-pyridinyl]-6-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163200611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).