6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one

C30H34FN3O3 — CID 167557148

About 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one

6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one (PubChem CID 167557148) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one.

Molecular Properties

• Compound Name: 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one
• PubChem CID: 167557148
• Molecular Formula: C30H34FN3O3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.26
• IUPAC Name: 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one
• SMILES: COC1CN(Cc2ccc(C#Cc3ccc(C(CN[C@@H](C)CF)CC4=C(O)C(=O)CC=N4)cc3)cc2)C1
• InChI: InChI=1S/C30H34FN3O3/c1-21(16-31)33-17-26(15-28-30(36)29(35)13-14-32-28)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)18-34-19-27(20-34)37-2/h5-12,14,21,26-27,33,36H,13,15-20H2,1-2H3/t21-,26?/m0/s1
• InChIKey: GLSNVNJOAVOCPB-GVNKFJBHSA-N
• XLogP: 4.15
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one?

The IUPAC name of 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one (CID 167557148) is 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one.

What is the SMILES notation for 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one?

The canonical SMILES for 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one is COC1CN(Cc2ccc(C#Cc3ccc(C(CN[C@@H](C)CF)CC4=C(O)C(=O)CC=N4)cc3)cc2)C1.

What is the InChIKey of 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one?

The InChIKey is GLSNVNJOAVOCPB-GVNKFJBHSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-21(16-31)33-17-26(15-28-30(36)29(35)13-14-32-28)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)18-34-19-27(20-34)37-2/h5-12,14,21,26-27,33,36H,13,15-20H2,1-2H3/t21-,26?/m0/s1.

What are the key properties of 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one?

6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one has a molecular weight of 503.62 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one is sourced from PubChem (CID 167557148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).