2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile

C28H30FN5O4 — CID 68866411

IUPAC2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OCC#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H30FN5O4/c1-17-13-18(2)34-27(31-17)32-25(33-34)15-21-23(35)16-28(38-26(21)36,20-5-3-4-6-20)10-9-19-7-8-24(22(29)14-19)37-12-11-30/h7-8,13-14,20,35H,3-6,9-10,12,15-16H2,1-2H3
InChIKeyVSSDIMCFCIIMCT-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.65
Rot. Bonds8

About 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile

2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile (PubChem CID 68866411) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile
PubChem CID68866411
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Name2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OCC#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H30FN5O4/c1-17-13-18(2)34-27(31-17)32-25(33-34)15-21-23(35)16-28(38-26(21)36,20-5-3-4-6-20)10-9-19-7-8-24(22(29)14-19)37-12-11-30/h7-8,13-14,20,35H,3-6,9-10,12,15-16H2,1-2H3
InChIKeyVSSDIMCFCIIMCT-UHFFFAOYSA-N
XLogP4.65
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile?
The IUPAC name of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile (CID 68866411) is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile?
The canonical SMILES for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(OCC#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile?
The InChIKey is VSSDIMCFCIIMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-17-13-18(2)34-27(31-17)32-25(33-34)15-21-23(35)16-28(38-26(21)36,20-5-3-4-6-20)10-9-19-7-8-24(22(29)14-19)37-12-11-30/h7-8,13-14,20,35H,3-6,9-10,12,15-16H2,1-2H3.
What are the key properties of 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile?
2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile has a molecular weight of 519.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenoxy]acetonitrile is sourced from PubChem (CID 68866411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).