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

C28H26N8O3 — CID 5279949

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

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279949) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 5279949
• Molecular Formula: C28H26N8O3
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cnn(C)c4)CC3)c12
• InChI: InChI=1S/C28H26N8O3/c1-34-17-20(14-32-34)23(18-6-4-3-5-7-18)19-8-11-35(12-9-19)28(38)26(37)21-15-29-25-24(21)22(39-2)16-30-27(25)36-13-10-31-33-36/h3-7,10,13-17,29H,8-9,11-12H2,1-2H3
• InChIKey: CDXXYCKTOIZOBR-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279949) is 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cnn(C)c4)CC3)c12.

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

The InChIKey is CDXXYCKTOIZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-34-17-20(14-32-34)23(18-6-4-3-5-7-18)19-8-11-35(12-9-19)28(38)26(37)21-15-29-25-24(21)22(39-2)16-30-27(25)36-13-10-31-33-36/h3-7,10,13-17,29H,8-9,11-12H2,1-2H3.

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

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 522.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).