3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one

C39H35F4N3O6 — CID 158166502

About 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one (PubChem CID 158166502) has the molecular formula C39H35F4N3O6 and a molecular weight of 717.72 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one
• PubChem CID: 158166502
• Molecular Formula: C39H35F4N3O6
• Molecular Weight: 717.72 g/mol
• Exact Mass: 717.25
• IUPAC Name: 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(OC(F)(F)F)cc5)c4=O)cc3F)c2)cc1OC
• InChI: InChI=1S/C39H35F4N3O6/c1-49-35-10-6-26(18-36(35)50-2)27-17-30(38(44)45-19-27)29-9-3-24(15-33(29)40)16-34(47)32-22-46(20-23-11-13-51-14-12-23)21-31(37(32)48)25-4-7-28(8-5-25)52-39(41,42)43/h3-10,15,17-19,21-23H,11-14,16,20H2,1-2H3,(H2,44,45)
• InChIKey: FWXFIJQZEKVAMA-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.72
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one?

The IUPAC name of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one (CID 158166502) is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one.

What is the SMILES notation for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one?

The canonical SMILES for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one is COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(OC(F)(F)F)cc5)c4=O)cc3F)c2)cc1OC.

What is the InChIKey of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one?

The InChIKey is FWXFIJQZEKVAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F4N3O6/c1-49-35-10-6-26(18-36(35)50-2)27-17-30(38(44)45-19-27)29-9-3-24(15-33(29)40)16-34(47)32-22-46(20-23-11-13-51-14-12-23)21-31(37(32)48)25-4-7-28(8-5-25)52-39(41,42)43/h3-10,15,17-19,21-23H,11-14,16,20H2,1-2H3,(H2,44,45).

What are the key properties of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one?

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one has a molecular weight of 717.72 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one is sourced from PubChem (CID 158166502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).