6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile

C32H39FN4 — CID 142492197

About 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile

6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile (PubChem CID 142492197) has the molecular formula C32H39FN4 and a molecular weight of 498.69 g/mol. Its IUPAC name is 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile
• PubChem CID: 142492197
• Molecular Formula: C32H39FN4
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.32
• IUPAC Name: 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile
• SMILES: C=C1C(C#N)=CC(c2cc(C)c(/C=C(\C(C#CCC)CC)C3CCN(C)CC3)c(F)c2)=NN1C=C(C)C
• InChI: InChI=1S/C32H39FN4/c1-8-10-11-25(9-2)30(26-12-14-36(7)15-13-26)19-29-23(5)16-27(17-31(29)33)32-18-28(20-34)24(6)37(35-32)21-22(3)4/h16-19,21,25-26H,6,8-9,12-15H2,1-5,7H3/b30-19+
• InChIKey: XIMFWBLCQHTZRF-NDZAJKAJSA-N
• XLogP: 7.21
• TPSA: 42.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile?

The IUPAC name of 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile (CID 142492197) is 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile.

What is the SMILES notation for 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile?

The canonical SMILES for 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile is C=C1C(C#N)=CC(c2cc(C)c(/C=C(\C(C#CCC)CC)C3CCN(C)CC3)c(F)c2)=NN1C=C(C)C.

What is the InChIKey of 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile?

The InChIKey is XIMFWBLCQHTZRF-NDZAJKAJSA-N. The full InChI is InChI=1S/C32H39FN4/c1-8-10-11-25(9-2)30(26-12-14-36(7)15-13-26)19-29-23(5)16-27(17-31(29)33)32-18-28(20-34)24(6)37(35-32)21-22(3)4/h16-19,21,25-26H,6,8-9,12-15H2,1-5,7H3/b30-19+.

What are the key properties of 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile?

6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile has a molecular weight of 498.69 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile is sourced from PubChem (CID 142492197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).