4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C34H37N5O6S2 — CID 171082673

About 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 171082673) has the molecular formula C34H37N5O6S2 and a molecular weight of 675.83 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 171082673
• Molecular Formula: C34H37N5O6S2
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.22
• IUPAC Name: 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
• SMILES: CCS(=O)(=O)c1ccc(Oc2cnc(CCC3CCNCC3)cn2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C34H37N5O6S2/c1-4-46(41,42)27-11-12-31(45-32-21-36-25(20-37-32)8-7-24-13-16-35-17-14-24)29(19-27)30-22-38(3)34(40)33-28(30)15-18-39(33)47(43,44)26-9-5-23(2)6-10-26/h5-6,9-12,15,18-22,24,35H,4,7-8,13-14,16-17H2,1-3H3
• InChIKey: ODPNAJDTKJDOCS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 142.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 171082673) is 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is CCS(=O)(=O)c1ccc(Oc2cnc(CCC3CCNCC3)cn2)c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The InChIKey is ODPNAJDTKJDOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O6S2/c1-4-46(41,42)27-11-12-31(45-32-21-36-25(20-37-32)8-7-24-13-16-35-17-14-24)29(19-27)30-22-38(3)34(40)33-28(30)15-18-39(33)47(43,44)26-9-5-23(2)6-10-26/h5-6,9-12,15,18-22,24,35H,4,7-8,13-14,16-17H2,1-3H3.

What are the key properties of 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 675.83 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171082673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).