2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile

C29H32FN5O4 — CID 69055685

IUPAC2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)cc4O)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H32FN5O4/c1-17-14-32-27-33-25(34-35(27)15-17)11-20-24(37)13-29(39-26(20)38,19-6-4-5-7-19)9-8-18-10-22(30)21(12-23(18)36)28(2,3)16-31/h10,12,14-15,19,36-37H,4-9,11,13H2,1-3H3
InChIKeyJTUSJLFVYSRUPL-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.94
Rot. Bonds7

About 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile

2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile (PubChem CID 69055685) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile
PubChem CID69055685
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)cc4O)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H32FN5O4/c1-17-14-32-27-33-25(34-35(27)15-17)11-20-24(37)13-29(39-26(20)38,19-6-4-5-7-19)9-8-18-10-22(30)21(12-23(18)36)28(2,3)16-31/h10,12,14-15,19,36-37H,4-9,11,13H2,1-3H3
InChIKeyJTUSJLFVYSRUPL-UHFFFAOYSA-N
XLogP4.94
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile (CID 69055685) is 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile is Cc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)cc4O)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile?
The InChIKey is JTUSJLFVYSRUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-17-14-32-27-33-25(34-35(27)15-17)11-20-24(37)13-29(39-26(20)38,19-6-4-5-7-19)9-8-18-10-22(30)21(12-23(18)36)28(2,3)16-31/h10,12,14-15,19,36-37H,4-9,11,13H2,1-3H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile?
2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile has a molecular weight of 533.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluoro-5-hydroxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 69055685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).