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

IUPAC2-[[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
SMILESCC/C=C(\Nc1ccc(C)c(-c2cc(OCCO)nc(C34COCC3[C@H]4C)c2)c1)c1ccnc(F)c1
InChIInChI=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
InChIKeyXWWJKJJIGCCSBI-FGMNZDSUSA-N
MW489.59 g/mol
LogP5.36
Rot. Bonds9

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 Name2-[[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 CID167205650
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name2-[[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
SMILESCC/C=C(\Nc1ccc(C)c(-c2cc(OCCO)nc(C34COCC3[C@H]4C)c2)c1)c1ccnc(F)c1
InChIInChI=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
InChIKeyXWWJKJJIGCCSBI-FGMNZDSUSA-N
XLogP5.36
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).