benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane

C33H33FN4O3 — CID 145306994

About benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane

benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane (PubChem CID 145306994) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane.

Molecular Properties

• Compound Name: benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane
• PubChem CID: 145306994
• Molecular Formula: C33H33FN4O3
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.25
• IUPAC Name: benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane
• SMILES: CN(Cc1ccc(-c2ccc3c(cnn3C)c2)cc1F)c1cncc(/C=C/C=O)c1.COC.O=Cc1ccccc1
• InChI: InChI=1S/C24H21FN4O.C7H6O.C2H6O/c1-28(22-10-17(4-3-9-30)13-26-15-22)16-20-6-5-19(12-23(20)25)18-7-8-24-21(11-18)14-27-29(24)2;8-6-7-4-2-1-3-5-7;1-3-2/h3-15H,16H2,1-2H3;1-6H;1-2H3/b4-3+
• InChIKey: DCNWKZIUWLYEKR-CZEFNJPISA-N
• XLogP: 6.38
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane?

The IUPAC name of benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane (CID 145306994) is benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane.

What is the SMILES notation for benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane?

The canonical SMILES for benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane is CN(Cc1ccc(-c2ccc3c(cnn3C)c2)cc1F)c1cncc(/C=C/C=O)c1.COC.O=Cc1ccccc1.

What is the InChIKey of benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane?

The InChIKey is DCNWKZIUWLYEKR-CZEFNJPISA-N. The full InChI is InChI=1S/C24H21FN4O.C7H6O.C2H6O/c1-28(22-10-17(4-3-9-30)13-26-15-22)16-20-6-5-19(12-23(20)25)18-7-8-24-21(11-18)14-27-29(24)2;8-6-7-4-2-1-3-5-7;1-3-2/h3-15H,16H2,1-2H3;1-6H;1-2H3/b4-3+;;.

What are the key properties of benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane?

benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane has a molecular weight of 552.65 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzaldehyde;(E)-3-[5-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]-3-pyridinyl]prop-2-enal;methoxymethane is sourced from PubChem (CID 145306994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).