1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one

C21H24Cl2FN3O3 — CID 10027063

About 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one

1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one (PubChem CID 10027063) has the molecular formula C21H24Cl2FN3O3 and a molecular weight of 456.35 g/mol. Its IUPAC name is 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 10027063
• Molecular Formula: C21H24Cl2FN3O3
• Molecular Weight: 456.35 g/mol
• Exact Mass: 455.12
• IUPAC Name: 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
• SMILES: CC(C)c1cc(Oc2c(Cl)c(F)nc(NCCCN3CCCC3=O)c2Cl)ccc1O
• InChI: InChI=1S/C21H24Cl2FN3O3/c1-12(2)14-11-13(6-7-15(14)28)30-19-17(22)20(24)26-21(18(19)23)25-8-4-10-27-9-3-5-16(27)29/h6-7,11-12,28H,3-5,8-10H2,1-2H3,(H,25,26)
• InChIKey: ILAIDGJQUIBHTO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.35
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one (CID 10027063) is 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one is CC(C)c1cc(Oc2c(Cl)c(F)nc(NCCCN3CCCC3=O)c2Cl)ccc1O.

What is the InChIKey of 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one?

The InChIKey is ILAIDGJQUIBHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O3/c1-12(2)14-11-13(6-7-15(14)28)30-19-17(22)20(24)26-21(18(19)23)25-8-4-10-27-9-3-5-16(27)29/h6-7,11-12,28H,3-5,8-10H2,1-2H3,(H,25,26).

What are the key properties of 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one?

1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one has a molecular weight of 456.35 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 10027063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).