[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate

C22H26F2N2O5S — CID 167456277

IUPAC[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate
SMILESCc1ccc(NC(=O)C2(c3ccccc3C(C)C)CC(OS(C)(=O)=O)C2)c(OC(F)F)n1
InChIInChI=1S/C22H26F2N2O5S/c1-13(2)16-7-5-6-8-17(16)22(11-15(12-22)31-32(4,28)29)20(27)26-18-10-9-14(3)25-19(18)30-21(23)24/h5-10,13,15,21H,11-12H2,1-4H3,(H,26,27)
InChIKeyIXRVWBHIPKQMRO-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.13
Rot. Bonds8

About [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate

[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate (PubChem CID 167456277) has the molecular formula C22H26F2N2O5S and a molecular weight of 468.52 g/mol. Its IUPAC name is [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate
PubChem CID167456277
Molecular FormulaC22H26F2N2O5S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate
SMILESCc1ccc(NC(=O)C2(c3ccccc3C(C)C)CC(OS(C)(=O)=O)C2)c(OC(F)F)n1
InChIInChI=1S/C22H26F2N2O5S/c1-13(2)16-7-5-6-8-17(16)22(11-15(12-22)31-32(4,28)29)20(27)26-18-10-9-14(3)25-19(18)30-21(23)24/h5-10,13,15,21H,11-12H2,1-4H3,(H,26,27)
InChIKeyIXRVWBHIPKQMRO-UHFFFAOYSA-N
XLogP4.13
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl]acetate
CID 167456389
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-4-(2-propan-2-ylphenyl)oxane-4-carboxamide
CID 167456118
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-oxoazetidin-1-yl)-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456289
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 146265693
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-(propylsulfamoyl)azetidine-3-carboxamide
CID 166512797
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[2-(methylamino)ethyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 166512830
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-(3-sulfamoylbutanoyl)azetidine-3-carboxamide
CID 175086364
[1-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 146265906
cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 146265739
ethyl 2-[[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]sulfonylamino]acetate
CID 150283235
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 146265782
3-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylpropanoic acid
CID 166512726

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate?
The IUPAC name of [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate (CID 167456277) is [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate.
What is the SMILES notation for [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate?
The canonical SMILES for [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate is Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CC(OS(C)(=O)=O)C2)c(OC(F)F)n1.
What is the InChIKey of [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate?
The InChIKey is IXRVWBHIPKQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-13(2)16-7-5-6-8-17(16)22(11-15(12-22)31-32(4,28)29)20(27)26-18-10-9-14(3)25-19(18)30-21(23)24/h5-10,13,15,21H,11-12H2,1-4H3,(H,26,27).
What are the key properties of [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate?
[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate has a molecular weight of 468.52 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate is sourced from PubChem (CID 167456277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).