2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile

C28H24F2N2O — CID 139874304

About 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile

2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874304) has the molecular formula C28H24F2N2O and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139874304
• Molecular Formula: C28H24F2N2O
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.19
• IUPAC Name: 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: COCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C28H24F2N2O/c1-33-14-2-3-20-6-13-27(32-18-20)23-11-12-25-22(16-23)10-9-21(28(25)30)7-4-19-5-8-24(17-31)26(29)15-19/h5-6,8-13,15-16,18H,2-4,7,14H2,1H3
• InChIKey: YVWPVXLLATXMEI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139874304) is 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile is COCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile?

The InChIKey is YVWPVXLLATXMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O/c1-33-14-2-3-20-6-13-27(32-18-20)23-11-12-25-22(16-23)10-9-21(28(25)30)7-4-19-5-8-24(17-31)26(29)15-19/h5-6,8-13,15-16,18H,2-4,7,14H2,1H3.

What are the key properties of 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile?

2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 442.51 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).