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

C35H43N5O6S — CID 68824153

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

methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (PubChem CID 68824153) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
• PubChem CID: 68824153
• Molecular Formula: C35H43N5O6S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.29
• IUPAC Name: methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
• SMILES: COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1
• InChI: InChI=1S/C35H43N5O6S/c1-22-8-14-28(15-9-22)40-30(21-29(38-40)35(4,5)6)37-34(42)36-27-12-10-25(11-13-27)20-26-16-18-39(19-17-26)47(43,44)32-24(3)46-23(2)31(32)33(41)45-7/h8-15,21,26H,16-20H2,1-7H3,(H2,36,37,42)
• InChIKey: RKKOVQGWQGYTHN-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 135.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?

The IUPAC name of methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (CID 68824153) is methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.

What is the SMILES notation for methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?

The canonical SMILES for methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC(Cc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CC1.

What is the InChIKey of methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?

The InChIKey is RKKOVQGWQGYTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-22-8-14-28(15-9-22)40-30(21-29(38-40)35(4,5)6)37-34(42)36-27-12-10-25(11-13-27)20-26-16-18-39(19-17-26)47(43,44)32-24(3)46-23(2)31(32)33(41)45-7/h8-15,21,26H,16-20H2,1-7H3,(H2,36,37,42).

What are the key properties of methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?

methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate has a molecular weight of 661.83 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]piperidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 68824153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).