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

C28H30FN5O4 — CID 57477225

IUPAC2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCc1cnc2nc(CC3=C(O)CC(COc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C28H30FN5O4/c1-17-13-31-26-32-24(33-34(26)14-17)11-20-23(35)12-28(38-25(20)36,18-6-4-5-7-18)16-37-19-8-9-21(22(29)10-19)27(2,3)15-30/h8-10,13-14,18,35H,4-7,11-12,16H2,1-3H3
InChIKeyCLRHDXOXRCWEDY-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.68
Rot. Bonds7

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

2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile (PubChem CID 57477225) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile
PubChem CID57477225
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Name2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile
SMILESCc1cnc2nc(CC3=C(O)CC(COc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C28H30FN5O4/c1-17-13-31-26-32-24(33-34(26)14-17)11-20-23(35)12-28(38-25(20)36,18-6-4-5-7-18)16-37-19-8-9-21(22(29)10-19)27(2,3)15-30/h8-10,13-14,18,35H,4-7,11-12,16H2,1-3H3
InChIKeyCLRHDXOXRCWEDY-UHFFFAOYSA-N
XLogP4.68
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile (CID 57477225) is 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile is Cc1cnc2nc(CC3=C(O)CC(COc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is CLRHDXOXRCWEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-17-13-31-26-32-24(33-34(26)14-17)11-20-23(35)12-28(38-25(20)36,18-6-4-5-7-18)16-37-19-8-9-21(22(29)10-19)27(2,3)15-30/h8-10,13-14,18,35H,4-7,11-12,16H2,1-3H3.
What are the key properties of 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile?
2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 519.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]methoxy]-2-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 57477225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).