1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C28H34FN7O4 — CID 67963439

About 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 67963439) has the molecular formula C28H34FN7O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 67963439
• Molecular Formula: C28H34FN7O4
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.27
• IUPAC Name: 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CC[C@@]1(C)CC2CC(C)(C(=O)N3CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)[C@@](O)(C2)C1
• InChI: InChI=1S/C28H34FN7O4/c1-4-26(2)11-17-12-27(3,28(40,13-17)16-26)25(39)35-9-7-34(8-10-35)24(38)22(37)18-14-30-21-20(18)19(29)15-31-23(21)36-6-5-32-33-36/h5-6,14-15,17,30,40H,4,7-13,16H2,1-3H3/t17?,26-,27?,28+/m0/s1
• InChIKey: OXFJSMWMDDIILO-DUPNWKJUSA-N
• XLogP: 2.49
• TPSA: 137.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
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-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 67963439) is 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CC[C@@]1(C)CC2CC(C)(C(=O)N3CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)[C@@](O)(C2)C1.

What is the InChIKey of 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is OXFJSMWMDDIILO-DUPNWKJUSA-N. The full InChI is InChI=1S/C28H34FN7O4/c1-4-26(2)11-17-12-27(3,28(40,13-17)16-26)25(39)35-9-7-34(8-10-35)24(38)22(37)18-14-30-21-20(18)19(29)15-31-23(21)36-6-5-32-33-36/h5-6,14-15,17,30,40H,4,7-13,16H2,1-3H3/t17?,26-,27?,28+/m0/s1.

What are the key properties of 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 551.62 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 67963439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).