5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C34H34F2N4O4 — CID 177379270

About 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 177379270) has the molecular formula C34H34F2N4O4 and a molecular weight of 600.67 g/mol. Its IUPAC name is 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 177379270
• Molecular Formula: C34H34F2N4O4
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CN(C)CCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C34H34F2N4O4/c1-40(2)11-10-38-20-26-6-8-28(16-31(26)44-21-24-14-23(17-37)18-39-19-24)43-22-27-4-3-5-29(33(27)34(35)36)25-7-9-30-32(15-25)42-13-12-41-30/h3-9,14-16,18-19,34,38H,10-13,20-22H2,1-2H3
• InChIKey: NPTBOGLGPROHBG-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 88.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 177379270) is 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CN(C)CCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is NPTBOGLGPROHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4O4/c1-40(2)11-10-38-20-26-6-8-28(16-31(26)44-21-24-14-23(17-37)18-39-19-24)43-22-27-4-3-5-29(33(27)34(35)36)25-7-9-30-32(15-25)42-13-12-41-30/h3-9,14-16,18-19,34,38H,10-13,20-22H2,1-2H3.

What are the key properties of 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 600.67 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 177379270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).