(2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile

C32H30F3N7O3 — CID 167134173

About (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile

(2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile (PubChem CID 167134173) has the molecular formula C32H30F3N7O3 and a molecular weight of 617.63 g/mol. Its IUPAC name is (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile.

Molecular Properties

• Compound Name: (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile
• PubChem CID: 167134173
• Molecular Formula: C32H30F3N7O3
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.24
• IUPAC Name: (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile
• SMILES: C=N/C(=C\C=C(/C)C#N)N1CCN(C(=O)c2cccc(OC[C@@H]3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H30F3N7O3/c1-21(17-36)10-11-28(37-2)40-12-14-41(15-13-40)31(44)22-7-5-8-24(16-22)45-20-27-25-9-4-3-6-23(25)19-42(27)26-18-38-39-30(43)29(26)32(33,34)35/h3-11,16,18,27H,2,12-15,19-20H2,1H3,(H,39,43)/b21-10+,28-11+/t27-/m1/s1
• InChIKey: KKZUDJGZPNZZFY-WGTXLQDVSA-N
• XLogP: 4.70
• TPSA: 117.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile?

The IUPAC name of (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile (CID 167134173) is (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile.

What is the SMILES notation for (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile?

The canonical SMILES for (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile is C=N/C(=C\C=C(/C)C#N)N1CCN(C(=O)c2cccc(OC[C@@H]3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)c2)CC1.

What is the InChIKey of (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile?

The InChIKey is KKZUDJGZPNZZFY-WGTXLQDVSA-N. The full InChI is InChI=1S/C32H30F3N7O3/c1-21(17-36)10-11-28(37-2)40-12-14-41(15-13-40)31(44)22-7-5-8-24(16-22)45-20-27-25-9-4-3-6-23(25)19-42(27)26-18-38-39-30(43)29(26)32(33,34)35/h3-11,16,18,27H,2,12-15,19-20H2,1H3,(H,39,43)/b21-10+,28-11+/t27-/m1/s1.

What are the key properties of (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile?

(2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile has a molecular weight of 617.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-2-methyl-5-(methylideneamino)-5-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]penta-2,4-dienenitrile is sourced from PubChem (CID 167134173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).