1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

C30H26N6O3S — CID 5279898

About 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279898) has the molecular formula C30H26N6O3S and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 5279898
• Molecular Formula: C30H26N6O3S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.18
• IUPAC Name: 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4csc(C)n4)CC3)c12
• InChI: InChI=1S/C30H26N6O3S/c1-18-35-23(17-40-18)25(19-6-4-3-5-7-19)20-8-12-36(13-9-20)30(38)29(37)21-14-33-28-26(21)24(39-2)16-34-27(28)22-15-31-10-11-32-22/h3-7,10-11,14-17,33H,8-9,12-13H2,1-2H3
• InChIKey: FOTPNQBSXIJKDX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.10
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-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279898) is 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4csc(C)n4)CC3)c12.

What is the InChIKey of 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

The InChIKey is FOTPNQBSXIJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3S/c1-18-35-23(17-40-18)25(19-6-4-3-5-7-19)20-8-12-36(13-9-20)30(38)29(37)21-14-33-28-26(21)24(39-2)16-34-27(28)22-15-31-10-11-32-22/h3-7,10-11,14-17,33H,8-9,12-13H2,1-2H3.

What are the key properties of 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 550.64 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).