1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C35H36ClN5O4S — CID 168851131

About 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 168851131) has the molecular formula C35H36ClN5O4S and a molecular weight of 658.22 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 168851131
• Molecular Formula: C35H36ClN5O4S
• Molecular Weight: 658.22 g/mol
• Exact Mass: 657.22
• IUPAC Name: 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccn(C(CN(C)C4CC4)c4cccc(Cl)c4)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1
• InChI: InChI=1S/C35H36ClN5O4S/c1-24-6-10-30(11-7-24)46(43,44)41-22-32(31-20-29(21-37-35(31)41)39-14-16-45-17-15-39)25-12-13-40(34(42)19-25)33(23-38(2)28-8-9-28)26-4-3-5-27(36)18-26/h3-7,10-13,18-22,28,33H,8-9,14-17,23H2,1-2H3
• InChIKey: LVWGIRAZMJJXLT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 89.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.22
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 168851131) is 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The canonical SMILES for 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3ccn(C(CN(C)C4CC4)c4cccc(Cl)c4)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1.

What is the InChIKey of 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The InChIKey is LVWGIRAZMJJXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5O4S/c1-24-6-10-30(11-7-24)46(43,44)41-22-32(31-20-29(21-37-35(31)41)39-14-16-45-17-15-39)25-12-13-40(34(42)19-25)33(23-38(2)28-8-9-28)26-4-3-5-27(36)18-26/h3-7,10-13,18-22,28,33H,8-9,14-17,23H2,1-2H3.

What are the key properties of 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 658.22 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 168851131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).