methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate

C37H45N5O6S — CID 68823588

IUPACmethyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1C2CCC1CC(Cc1cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c1)C2
InChIInChI=1S/C37H45N5O6S/c1-22-11-13-28(14-12-22)41-32(21-31(40-41)37(4,5)6)39-36(44)38-27-10-8-9-25(18-27)17-26-19-29-15-16-30(20-26)42(29)49(45,46)34-24(3)48-23(2)33(34)35(43)47-7/h8-14,18,21,26,29-30H,15-17,19-20H2,1-7H3,(H2,38,39,44)
InChIKeyDDLLZAOJFROROZ-UHFFFAOYSA-N
MW687.86 g/mol
LogP7.29
Rot. Bonds8

About methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate

methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate (PubChem CID 68823588) has the molecular formula C37H45N5O6S and a molecular weight of 687.86 g/mol. Its IUPAC name is methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate
PubChem CID68823588
Molecular FormulaC37H45N5O6S
Molecular Weight687.86 g/mol
Exact Mass687.31
IUPAC Namemethyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1C2CCC1CC(Cc1cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c1)C2
InChIInChI=1S/C37H45N5O6S/c1-22-11-13-28(14-12-22)41-32(21-31(40-41)37(4,5)6)39-36(44)38-27-10-8-9-25(18-27)17-26-19-29-15-16-30(20-26)42(29)49(45,46)34-24(3)48-23(2)33(34)35(43)47-7/h8-14,18,21,26,29-30H,15-17,19-20H2,1-7H3,(H2,38,39,44)
InChIKeyDDLLZAOJFROROZ-UHFFFAOYSA-N
XLogP7.29
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.86
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate 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 methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate (CID 68823588) is methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1C2CCC1CC(Cc1cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c1)C2.
What is the InChIKey of methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate?
The InChIKey is DDLLZAOJFROROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O6S/c1-22-11-13-28(14-12-22)41-32(21-31(40-41)37(4,5)6)39-36(44)38-27-10-8-9-25(18-27)17-26-19-29-15-16-30(20-26)42(29)49(45,46)34-24(3)48-23(2)33(34)35(43)47-7/h8-14,18,21,26,29-30H,15-17,19-20H2,1-7H3,(H2,38,39,44).
What are the key properties of methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate?
methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate has a molecular weight of 687.86 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 68823588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).