6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C24H29N7O4S — CID 157358844

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 157358844) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 157358844
• Molecular Formula: C24H29N7O4S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.20
• IUPAC Name: 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCCCS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C24H29N7O4S/c1-17(2)29-21-13-22(31-6-4-19-12-18(14-25)15-28-23(19)31)27-16-20(21)24(32)26-5-3-11-36(33,34)30-7-9-35-10-8-30/h4,6,12-13,15-17H,3,5,7-11H2,1-2H3,(H,26,32)(H,27,29)
• InChIKey: BIKBIJOXBYNLED-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 157358844) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCCCS(=O)(=O)N1CCOCC1.

What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is BIKBIJOXBYNLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-17(2)29-21-13-22(31-6-4-19-12-18(14-25)15-28-23(19)31)27-16-20(21)24(32)26-5-3-11-36(33,34)30-7-9-35-10-8-30/h4,6,12-13,15-17H,3,5,7-11H2,1-2H3,(H,26,32)(H,27,29).

What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 511.61 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 157358844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).