1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C25H32N4O2S — CID 142590023

About 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 142590023) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 142590023
• Molecular Formula: C25H32N4O2S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCCCC2)c2ncccc12
• InChI: InChI=1S/C25H32N4O2S/c1-15-13-21(32-4)20(24(30)28-15)14-27-25(31)22-17(3)29(23-19(22)11-8-12-26-23)16(2)18-9-6-5-7-10-18/h8,11-13,16,18H,5-7,9-10,14H2,1-4H3,(H,27,31)(H,28,30)
• InChIKey: NSYXPJQDHBSQLD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 142590023) is 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCCCC2)c2ncccc12.

What is the InChIKey of 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is NSYXPJQDHBSQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-15-13-21(32-4)20(24(30)28-15)14-27-25(31)22-17(3)29(23-19(22)11-8-12-26-23)16(2)18-9-6-5-7-10-18/h8,11-13,16,18H,5-7,9-10,14H2,1-4H3,(H,27,31)(H,28,30).

What are the key properties of 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?

1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclohexylethyl)-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 142590023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).