methyl 4-[[3-[[4-[[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 68823650

About methyl 4-[[3-[[4-[[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-[[4-[[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 68823650) has the molecular formula C37H45N5O6S and a molecular weight of 687.86 g/mol. Its IUPAC name is methyl 4-[[3-[[4-[[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 Name: methyl 4-[[3-[[4-[[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: 68823650
• Molecular Formula: C37H45N5O6S
• Molecular Weight: 687.86 g/mol
• Exact Mass: 687.31
• IUPAC Name: methyl 4-[[3-[[4-[[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
• SMILES: COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1C2CCC1CC(Cc1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc1)C2
• InChI: InChI=1S/C37H45N5O6S/c1-22-8-14-28(15-9-22)41-32(21-31(40-41)37(4,5)6)39-36(44)38-27-12-10-25(11-13-27)18-26-19-29-16-17-30(20-26)42(29)49(45,46)34-24(3)48-23(2)33(34)35(43)47-7/h8-15,21,26,29-30H,16-20H2,1-7H3,(H2,38,39,44)
• InChIKey: GSQCDPXYLSDKIK-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 135.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.86
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[4-[[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-[[4-[[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 68823650) is methyl 4-[[3-[[4-[[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-[[4-[[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-[[4-[[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(Cc1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc1)C2.

What is the InChIKey of methyl 4-[[3-[[4-[[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 GSQCDPXYLSDKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O6S/c1-22-8-14-28(15-9-22)41-32(21-31(40-41)37(4,5)6)39-36(44)38-27-12-10-25(11-13-27)18-26-19-29-16-17-30(20-26)42(29)49(45,46)34-24(3)48-23(2)33(34)35(43)47-7/h8-15,21,26,29-30H,16-20H2,1-7H3,(H2,38,39,44).

What are the key properties of methyl 4-[[3-[[4-[[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-[[4-[[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-[[4-[[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 68823650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).