methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate

C26H32N4O6S — CID 67517143

About methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67517143) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 67517143
• Molecular Formula: C26H32N4O6S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.20
• IUPAC Name: methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H32N4O6S/c1-17-8-10-19(11-9-17)37(33,34)30-14-12-20-22(21(24(31)35-5)15-27-23(20)30)28-18-7-6-13-29(16-18)25(32)36-26(2,3)4/h8-12,14-15,18H,6-7,13,16H2,1-5H3,(H,27,28)
• InChIKey: VPXDZPMDAMJUCJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67517143) is methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is VPXDZPMDAMJUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-17-8-10-19(11-9-17)37(33,34)30-14-12-20-22(21(24(31)35-5)15-27-23(20)30)28-18-7-6-13-29(16-18)25(32)36-26(2,3)4/h8-12,14-15,18H,6-7,13,16H2,1-5H3,(H,27,28).

What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?

methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67517143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).