4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

C29H34N6O3S — CID 177354116

About 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177354116) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
• PubChem CID: 177354116
• Molecular Formula: C29H34N6O3S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5cnc(N)c(S(C)(=O)=O)c5)ccnc4n3C)CC2)cc1
• InChI: InChI=1S/C29H34N6O3S/c1-33(2)29(36)21-7-5-19(6-8-21)20-10-13-35(14-11-20)18-23-16-25-24(9-12-31-28(25)34(23)3)22-15-26(39(4,37)38)27(30)32-17-22/h5-9,12,15-17,20H,10-11,13-14,18H2,1-4H3,(H2,30,32)
• InChIKey: PTKIKMLLXRKXKV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 114.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177354116) is 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5cnc(N)c(S(C)(=O)=O)c5)ccnc4n3C)CC2)cc1.

What is the InChIKey of 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is PTKIKMLLXRKXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-33(2)29(36)21-7-5-19(6-8-21)20-10-13-35(14-11-20)18-23-16-25-24(9-12-31-28(25)34(23)3)22-15-26(39(4,37)38)27(30)32-17-22/h5-9,12,15-17,20H,10-11,13-14,18H2,1-4H3,(H2,30,32).

What are the key properties of 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 546.70 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-(6-amino-5-methylsulfonyl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177354116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).