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

C28H29F2N5O3 — CID 57477228

IUPAC2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncccn4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H29F2N5O3/c1-27(2,16-31)24-20(29)12-17(13-21(24)30)8-9-28(18-6-3-4-7-18)15-22(36)19(25(37)38-28)14-23-33-26-32-10-5-11-35(26)34-23/h5,10-13,18,36H,3-4,6-9,14-15H2,1-2H3
InChIKeyNUNRIZMOZWCIDP-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.07
Rot. Bonds7

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

2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile (PubChem CID 57477228) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
PubChem CID57477228
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncccn4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H29F2N5O3/c1-27(2,16-31)24-20(29)12-17(13-21(24)30)8-9-28(18-6-3-4-7-18)15-22(36)19(25(37)38-28)14-23-33-26-32-10-5-11-35(26)34-23/h5,10-13,18,36H,3-4,6-9,14-15H2,1-2H3
InChIKeyNUNRIZMOZWCIDP-UHFFFAOYSA-N
XLogP5.07
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-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-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile (CID 57477228) is 2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile is CC(C)(C#N)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncccn4n3)C(=O)O2)cc1F.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?
The InChIKey is NUNRIZMOZWCIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-27(2,16-31)24-20(29)12-17(13-21(24)30)8-9-28(18-6-3-4-7-18)15-22(36)19(25(37)38-28)14-23-33-26-32-10-5-11-35(26)34-23/h5,10-13,18,36H,3-4,6-9,14-15H2,1-2H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile?
2-[4-[2-[2-cyclopentyl-4-hydroxy-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile has a molecular weight of 521.57 g/mol, XLogP of 5.07, 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-6-oxo-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 57477228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).