7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C27H40FN3O6 — CID 143233192

About 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 143233192) has the molecular formula C27H40FN3O6 and a molecular weight of 521.63 g/mol. Its IUPAC name is 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 143233192
• Molecular Formula: C27H40FN3O6
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.29
• IUPAC Name: 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
• SMILES: C=C/C(=C(\C=C(/C)F)CC)n1nc(C(=O)N2CCOCC2)c(C(C)C)c1CCC(O)CC(O)CC(=O)O
• InChI: InChI=1S/C27H40FN3O6/c1-6-19(14-18(5)28)22(7-2)31-23(9-8-20(32)15-21(33)16-24(34)35)25(17(3)4)26(29-31)27(36)30-10-12-37-13-11-30/h7,14,17,20-21,32-33H,2,6,8-13,15-16H2,1,3-5H3,(H,34,35)/b18-14+,22-19+
• InChIKey: RYZNBVBOCFGDEZ-MGCFMPEHSA-N
• XLogP: 3.68
• TPSA: 125.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 143233192) is 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is C=C/C(=C(\C=C(/C)F)CC)n1nc(C(=O)N2CCOCC2)c(C(C)C)c1CCC(O)CC(O)CC(=O)O.

What is the InChIKey of 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is RYZNBVBOCFGDEZ-MGCFMPEHSA-N. The full InChI is InChI=1S/C27H40FN3O6/c1-6-19(14-18(5)28)22(7-2)31-23(9-8-20(32)15-21(33)16-24(34)35)25(17(3)4)26(29-31)27(36)30-10-12-37-13-11-30/h7,14,17,20-21,32-33H,2,6,8-13,15-16H2,1,3-5H3,(H,34,35)/b18-14+,22-19+.

What are the key properties of 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 521.63 g/mol, XLogP of 3.68, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3E,5E)-4-ethyl-6-fluorohepta-1,3,5-trien-3-yl]-5-(morpholine-4-carbonyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 143233192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).