6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one

C29H31F4N3O3 — CID 89322928

About 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one

6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one (PubChem CID 89322928) has the molecular formula C29H31F4N3O3 and a molecular weight of 545.58 g/mol. Its IUPAC name is 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one.

Molecular Properties

• Compound Name: 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one
• PubChem CID: 89322928
• Molecular Formula: C29H31F4N3O3
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.23
• IUPAC Name: 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one
• SMILES: C=C(c1ccc(F)cc1F)c1ccc(=O)n(-c2c(F)cc(OCCCN[C@@H](CC(C)C)C(=C)O)cc2F)c1N
• InChI: InChI=1S/C29H31F4N3O3/c1-16(2)12-26(18(4)37)35-10-5-11-39-20-14-24(32)28(25(33)15-20)36-27(38)9-8-22(29(36)34)17(3)21-7-6-19(30)13-23(21)31/h6-9,13-16,26,35,37H,3-5,10-12,34H2,1-2H3/t26-/m0/s1
• InChIKey: NFGLUQAJLYOVDV-SANMLTNESA-N
• XLogP: 5.88
• TPSA: 89.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one?

The IUPAC name of 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one (CID 89322928) is 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one.

What is the SMILES notation for 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one?

The canonical SMILES for 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one is C=C(c1ccc(F)cc1F)c1ccc(=O)n(-c2c(F)cc(OCCCN[C@@H](CC(C)C)C(=C)O)cc2F)c1N.

What is the InChIKey of 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one?

The InChIKey is NFGLUQAJLYOVDV-SANMLTNESA-N. The full InChI is InChI=1S/C29H31F4N3O3/c1-16(2)12-26(18(4)37)35-10-5-11-39-20-14-24(32)28(25(33)15-20)36-27(38)9-8-22(29(36)34)17(3)21-7-6-19(30)13-23(21)31/h6-9,13-16,26,35,37H,3-5,10-12,34H2,1-2H3/t26-/m0/s1.

What are the key properties of 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one?

6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one has a molecular weight of 545.58 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one is sourced from PubChem (CID 89322928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).