3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile

C26H27F3N4O3 — CID 162527792

About 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile

3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile (PubChem CID 162527792) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
• PubChem CID: 162527792
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
• SMILES: C=C(C#N)CNc1c(OCC(F)(F)F)ccc2ccc(-c3cc(NC)ccn3)cc12.COCCC=O
• InChI: InChI=1S/C22H19F3N4O.C4H8O2/c1-14(11-26)12-29-21-18-9-16(19-10-17(27-2)7-8-28-19)4-3-15(18)5-6-20(21)30-13-22(23,24)25;1-6-4-2-3-5/h3-10,29H,1,12-13H2,2H3,(H,27,28);3H,2,4H2,1H3
• InChIKey: ZZUABGVTHBOOQI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?

The IUPAC name of 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile (CID 162527792) is 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile.

What is the SMILES notation for 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?

The canonical SMILES for 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile is C=C(C#N)CNc1c(OCC(F)(F)F)ccc2ccc(-c3cc(NC)ccn3)cc12.COCCC=O.

What is the InChIKey of 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?

The InChIKey is ZZUABGVTHBOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O.C4H8O2/c1-14(11-26)12-29-21-18-9-16(19-10-17(27-2)7-8-28-19)4-3-15(18)5-6-20(21)30-13-22(23,24)25;1-6-4-2-3-5/h3-10,29H,1,12-13H2,2H3,(H,27,28);3H,2,4H2,1H3.

What are the key properties of 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?

3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile has a molecular weight of 500.52 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropanal;2-[[[7-[4-(methylamino)-2-pyridinyl]-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile is sourced from PubChem (CID 162527792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).