(E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide

C29H30FN5O2 — CID 147207009

About (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide

(E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide (PubChem CID 147207009) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide
• PubChem CID: 147207009
• Molecular Formula: C29H30FN5O2
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.24
• IUPAC Name: (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide
• SMILES: CC/C(=C(\c1ccc2n[nH]c(F)c2c1)c1ccc(OCCCC/C=C/C(=O)NC)nn1)c1ccccc1
• InChI: InChI=1S/C29H30FN5O2/c1-3-22(20-11-7-6-8-12-20)28(21-14-15-24-23(19-21)29(30)35-32-24)25-16-17-27(34-33-25)37-18-10-5-4-9-13-26(36)31-2/h6-9,11-17,19H,3-5,10,18H2,1-2H3,(H,31,36)(H,32,35)/b13-9+,28-22-
• InChIKey: CELTWCXXPSLNDW-VNLFLIEYSA-N
• XLogP: 5.71
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide?

The IUPAC name of (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide (CID 147207009) is (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide.

What is the SMILES notation for (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide?

The canonical SMILES for (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide is CC/C(=C(\c1ccc2n[nH]c(F)c2c1)c1ccc(OCCCC/C=C/C(=O)NC)nn1)c1ccccc1.

What is the InChIKey of (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide?

The InChIKey is CELTWCXXPSLNDW-VNLFLIEYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-3-22(20-11-7-6-8-12-20)28(21-14-15-24-23(19-21)29(30)35-32-24)25-16-17-27(34-33-25)37-18-10-5-4-9-13-26(36)31-2/h6-9,11-17,19H,3-5,10,18H2,1-2H3,(H,31,36)(H,32,35)/b13-9+,28-22-.

What are the key properties of (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide?

(E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide has a molecular weight of 499.59 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide is sourced from PubChem (CID 147207009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).