4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

C36H33N5O3S — CID 152569225

About 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (PubChem CID 152569225) has the molecular formula C36H33N5O3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
• PubChem CID: 152569225
• Molecular Formula: C36H33N5O3S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.23
• IUPAC Name: 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3cc(-c4ccc(C5=CCN(C)CC5)c(C#N)c4)cnc32)cc1
• InChI: InChI=1S/C36H33N5O3S/c1-24-5-12-31(13-6-24)45(43,44)41-23-34(25-7-9-27(10-8-25)36(42)39(2)3)33-20-30(22-38-35(33)41)28-11-14-32(29(19-28)21-37)26-15-17-40(4)18-16-26/h5-15,19-20,22-23H,16-18H2,1-4H3
• InChIKey: YRCYREFIHZVTLH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 99.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (CID 152569225) is 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3cc(-c4ccc(C5=CCN(C)CC5)c(C#N)c4)cnc32)cc1.

What is the InChIKey of 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?

The InChIKey is YRCYREFIHZVTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3S/c1-24-5-12-31(13-6-24)45(43,44)41-23-34(25-7-9-27(10-8-25)36(42)39(2)3)33-20-30(22-38-35(33)41)28-11-14-32(29(19-28)21-37)26-15-17-40(4)18-16-26/h5-15,19-20,22-23H,16-18H2,1-4H3.

What are the key properties of 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?

4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 615.76 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 152569225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).