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

C36H38ClN5O4S — CID 168851089

About 1-[1-(3-chlorophenyl)-2-[cyclopropylmethyl(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-[cyclopropylmethyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 168851089) has the molecular formula C36H38ClN5O4S and a molecular weight of 672.25 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2-[cyclopropylmethyl(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-[cyclopropylmethyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 168851089
• Molecular Formula: C36H38ClN5O4S
• Molecular Weight: 672.25 g/mol
• Exact Mass: 671.23
• IUPAC Name: 1-[1-(3-chlorophenyl)-2-[cyclopropylmethyl(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)CC4CC4)c4cccc(Cl)c4)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1
• InChI: InChI=1S/C36H38ClN5O4S/c1-25-6-10-31(11-7-25)47(44,45)42-23-33(32-20-30(21-38-36(32)42)40-14-16-46-17-15-40)27-12-13-41(35(43)19-27)34(24-39(2)22-26-8-9-26)28-4-3-5-29(37)18-28/h3-7,10-13,18-21,23,26,34H,8-9,14-17,22,24H2,1-2H3
• InChIKey: VFZFQDLLWNXXFM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 89.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.25
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2-[cyclopropylmethyl(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-[cyclopropylmethyl(methyl)amino]ethyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 168851089) is 1-[1-(3-chlorophenyl)-2-[cyclopropylmethyl(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-[cyclopropylmethyl(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-[cyclopropylmethyl(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)CC4CC4)c4cccc(Cl)c4)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1.

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

The InChIKey is VFZFQDLLWNXXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O4S/c1-25-6-10-31(11-7-25)47(44,45)42-23-33(32-20-30(21-38-36(32)42)40-14-16-46-17-15-40)27-12-13-41(35(43)19-27)34(24-39(2)22-26-8-9-26)28-4-3-5-29(37)18-28/h3-7,10-13,18-21,23,26,34H,8-9,14-17,22,24H2,1-2H3.

What are the key properties of 1-[1-(3-chlorophenyl)-2-[cyclopropylmethyl(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-[cyclopropylmethyl(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 672.25 g/mol, XLogP of 5.83, 10 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-[cyclopropylmethyl(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 168851089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).