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]-2,6-difluorophenyl]-2-methylpropanenitrile

C29H31F2N5O3 — CID 57477222

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]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H31F2N5O3/c1-17-14-33-27-34-24(35-36(27)15-17)12-20-23(37)13-29(39-26(20)38,19-6-4-5-7-19)9-8-18-10-21(30)25(22(31)11-18)28(2,3)16-32/h10-11,14-15,19,37H,4-9,12-13H2,1-3H3
InChIKeyURWAQHBJFIHLHY-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.38
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]-2,6-difluorophenyl]-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]-2,6-difluorophenyl]-2-methylpropanenitrile (PubChem CID 57477222) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 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]-2,6-difluorophenyl]-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]-2,6-difluorophenyl]-2-methylpropanenitrile
PubChem CID57477222
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
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]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H31F2N5O3/c1-17-14-33-27-34-24(35-36(27)15-17)12-20-23(37)13-29(39-26(20)38,19-6-4-5-7-19)9-8-18-10-21(30)25(22(31)11-18)28(2,3)16-32/h10-11,14-15,19,37H,4-9,12-13H2,1-3H3
InChIKeyURWAQHBJFIHLHY-UHFFFAOYSA-N
XLogP5.38
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-2,6-difluorophenyl]-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]-2,6-difluorophenyl]-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]-2,6-difluorophenyl]-2-methylpropanenitrile (CID 57477222) 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]-2,6-difluorophenyl]-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]-2,6-difluorophenyl]-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]-2,6-difluorophenyl]-2-methylpropanenitrile is Cc1cnc2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(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]-2,6-difluorophenyl]-2-methylpropanenitrile?
The InChIKey is URWAQHBJFIHLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-17-14-33-27-34-24(35-36(27)15-17)12-20-23(37)13-29(39-26(20)38,19-6-4-5-7-19)9-8-18-10-21(30)25(22(31)11-18)28(2,3)16-32/h10-11,14-15,19,37H,4-9,12-13H2,1-3H3.
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]-2,6-difluorophenyl]-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]-2,6-difluorophenyl]-2-methylpropanenitrile has a molecular weight of 535.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2,6-difluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 57477222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).