2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol

C29H32FN3O3 — CID 167205650

About 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol

2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol (PubChem CID 167205650) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol
• PubChem CID: 167205650
• Molecular Formula: C29H32FN3O3
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol
• SMILES: CC/C=C(\Nc1ccc(C)c(-c2cc(OCCO)nc(C34COCC3[C@H]4C)c2)c1)c1ccnc(F)c1
• InChI: InChI=1S/C29H32FN3O3/c1-4-5-25(20-8-9-31-27(30)13-20)32-22-7-6-18(2)23(15-22)21-12-26(33-28(14-21)36-11-10-34)29-17-35-16-24(29)19(29)3/h5-9,12-15,19,24,32,34H,4,10-11,16-17H2,1-3H3/b25-5-/t19-,24?,29?/m1/s1
• InChIKey: XWWJKJJIGCCSBI-FGMNZDSUSA-N
• XLogP: 5.36
• TPSA: 76.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol?

The IUPAC name of 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol (CID 167205650) is 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol.

What is the SMILES notation for 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol?

The canonical SMILES for 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol is CC/C=C(\Nc1ccc(C)c(-c2cc(OCCO)nc(C34COCC3[C@H]4C)c2)c1)c1ccnc(F)c1.

What is the InChIKey of 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol?

The InChIKey is XWWJKJJIGCCSBI-FGMNZDSUSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-4-5-25(20-8-9-31-27(30)13-20)32-22-7-6-18(2)23(15-22)21-12-26(33-28(14-21)36-11-10-34)29-17-35-16-24(29)19(29)3/h5-9,12-15,19,24,32,34H,4,10-11,16-17H2,1-3H3/b25-5-/t19-,24?,29?/m1/s1.

What are the key properties of 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol?

2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol has a molecular weight of 489.59 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[[(Z)-1-(2-fluoro-4-pyridinyl)but-1-enyl]amino]-2-methylphenyl]-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-2-pyridinyl]oxy]ethanol is sourced from PubChem (CID 167205650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).