1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C24H22N6O4S — CID 20847436

About 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 20847436) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 20847436
• Molecular Formula: C24H22N6O4S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.14
• IUPAC Name: 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cncs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)C[C@H]3C)c12
• InChI: InChI=1S/C24H22N6O4S/c1-14-12-29(23(32)16-5-3-4-6-26-16)7-8-30(14)24(33)22(31)15-9-27-21-19(15)17(34-2)10-28-20(21)18-11-25-13-35-18/h3-6,9-11,13-14,27H,7-8,12H2,1-2H3/t14-/m1/s1
• InChIKey: IFQGKPFLQZDRRF-CQSZACIVSA-N
• XLogP: 2.65
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 20847436) is 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2cncs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)C[C@H]3C)c12.

What is the InChIKey of 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is IFQGKPFLQZDRRF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-14-12-29(23(32)16-5-3-4-6-26-16)7-8-30(14)24(33)22(31)15-9-27-21-19(15)17(34-2)10-28-20(21)18-11-25-13-35-18/h3-6,9-11,13-14,27H,7-8,12H2,1-2H3/t14-/m1/s1.

What are the key properties of 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 490.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 20847436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).