6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

C26H27F2N5 — CID 134291828

About 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 134291828) has the molecular formula C26H27F2N5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

• Compound Name: 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
• PubChem CID: 134291828
• Molecular Formula: C26H27F2N5
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.22
• IUPAC Name: 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
• SMILES: C=C/C(=C(F)\C=C(/C)c1cnn(C)c1)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1
• InChI: InChI=1S/C26H27F2N5/c1-4-23(22(28)12-17(2)19-13-30-31(3)15-19)32-10-8-18(9-11-32)26-25-20(6-5-7-21(25)27)24-14-29-16-33(24)26/h4-7,12-16,18,26H,1,8-11H2,2-3H3/b17-12+,23-22-
• InChIKey: YVLQHKWVWGYFHM-YZVBRHGZSA-N
• XLogP: 5.51
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The IUPAC name of 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 134291828) is 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

What is the SMILES notation for 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The canonical SMILES for 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is C=C/C(=C(F)\C=C(/C)c1cnn(C)c1)N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.

What is the InChIKey of 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The InChIKey is YVLQHKWVWGYFHM-YZVBRHGZSA-N. The full InChI is InChI=1S/C26H27F2N5/c1-4-23(22(28)12-17(2)19-13-30-31(3)15-19)32-10-8-18(9-11-32)26-25-20(6-5-7-21(25)27)24-14-29-16-33(24)26/h4-7,12-16,18,26H,1,8-11H2,2-3H3/b17-12+,23-22-.

What are the key properties of 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 447.53 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[1-[(3Z,5E)-4-fluoro-6-(1-methylpyrazol-4-yl)hepta-1,3,5-trien-3-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 134291828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).