6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile

C28H28F3N7O2 — CID 146561938

About 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146561938) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146561938
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C/C=C/COC[C@@H]3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C28H28F3N7O2/c29-28(30,31)26-23(17-34-35-27(26)39)38-18-21-5-1-2-6-22(21)24(38)19-40-14-4-3-9-36-10-12-37(13-11-36)25-8-7-20(15-32)16-33-25/h1-8,16-17,24H,9-14,18-19H2,(H,35,39)/b4-3+/t24-/m1/s1
• InChIKey: CDRVHTWNXLVPKY-TYVCVZFDSA-N
• XLogP: 3.51
• TPSA: 101.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146561938) is 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C/C=C/COC[C@@H]3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.

What is the InChIKey of 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is CDRVHTWNXLVPKY-TYVCVZFDSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c29-28(30,31)26-23(17-34-35-27(26)39)38-18-21-5-1-2-6-22(21)24(38)19-40-14-4-3-9-36-10-12-37(13-11-36)25-8-7-20(15-32)16-33-25/h1-8,16-17,24H,9-14,18-19H2,(H,35,39)/b4-3+/t24-/m1/s1.

What are the key properties of 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 551.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(E)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146561938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).