4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile

C33H35FN4O5 — CID 150825131

About 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile

4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile (PubChem CID 150825131) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile
• PubChem CID: 150825131
• Molecular Formula: C33H35FN4O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile
• SMILES: COc1cc(C(O)(CCN(C)C)C(c2cc(-c3ccc(C#N)cc3)cnc2OC)c2cccc(OC)c2F)cc(OC)n1
• InChI: InChI=1S/C33H35FN4O5/c1-38(2)15-14-33(39,24-17-28(41-4)37-29(18-24)42-5)30(25-8-7-9-27(40-3)31(25)34)26-16-23(20-36-32(26)43-6)22-12-10-21(19-35)11-13-22/h7-13,16-18,20,30,39H,14-15H2,1-6H3
• InChIKey: KKTLWKIDFYYXLU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 109.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile?

The IUPAC name of 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile (CID 150825131) is 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile.

What is the SMILES notation for 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile?

The canonical SMILES for 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile is COc1cc(C(O)(CCN(C)C)C(c2cc(-c3ccc(C#N)cc3)cnc2OC)c2cccc(OC)c2F)cc(OC)n1.

What is the InChIKey of 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile?

The InChIKey is KKTLWKIDFYYXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-38(2)15-14-33(39,24-17-28(41-4)37-29(18-24)42-5)30(25-8-7-9-27(40-3)31(25)34)26-16-23(20-36-32(26)43-6)22-12-10-21(19-35)11-13-22/h7-13,16-18,20,30,39H,14-15H2,1-6H3.

What are the key properties of 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile?

4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile has a molecular weight of 586.66 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-6-methoxy-3-pyridinyl]benzonitrile is sourced from PubChem (CID 150825131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).