2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile

C29H36FN3O3 — CID 58764269

IUPAC2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCCn1cc(CC2=C(O)CC(CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)c(C)n1
InChIInChI=1S/C29H36FN3O3/c1-5-33-17-21(19(2)32-33)15-23-26(34)16-29(36-27(23)35,22-8-6-7-9-22)13-12-20-10-11-24(25(30)14-20)28(3,4)18-31/h10-11,14,17,22,34H,5-9,12-13,15-16H2,1-4H3
InChIKeyLJLQLVCHGAFSKY-UHFFFAOYSA-N
MW493.62 g/mol
LogP6.01
Rot. Bonds8

About 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile

2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 58764269) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID58764269
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCCn1cc(CC2=C(O)CC(CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)c(C)n1
InChIInChI=1S/C29H36FN3O3/c1-5-33-17-21(19(2)32-33)15-23-26(34)16-29(36-27(23)35,22-8-6-7-9-22)13-12-20-10-11-24(25(30)14-20)28(3,4)18-31/h10-11,14,17,22,34H,5-9,12-13,15-16H2,1-4H3
InChIKeyLJLQLVCHGAFSKY-UHFFFAOYSA-N
XLogP6.01
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile (CID 58764269) is 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is CCn1cc(CC2=C(O)CC(CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)c(C)n1.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is LJLQLVCHGAFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-5-33-17-21(19(2)32-33)15-23-26(34)16-29(36-27(23)35,22-8-6-7-9-22)13-12-20-10-11-24(25(30)14-20)28(3,4)18-31/h10-11,14,17,22,34H,5-9,12-13,15-16H2,1-4H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 493.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyclopentyl-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58764269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).