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-methoxyphenyl]-2-methylpropanenitrile

C30H34FN5O4 — CID 57477233

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-methoxyphenyl]-2-methylpropanenitrile
SMILESCOc1cc(C(C)(C)C#N)c(F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3ncc(C)cn3n2)C(=O)O1
InChIInChI=1S/C30H34FN5O4/c1-18-15-33-28-34-26(35-36(28)16-18)12-21-24(37)14-30(40-27(21)38,20-7-5-6-8-20)10-9-19-11-23(31)22(13-25(19)39-4)29(2,3)17-32/h11,13,15-16,20,37H,5-10,12,14H2,1-4H3
InChIKeyUTWDZLPUNCOBIS-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.24
Rot. Bonds8

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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile (PubChem CID 57477233) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile
PubChem CID57477233
Molecular FormulaC30H34FN5O4
Molecular Weight547.63 g/mol
Exact Mass547.26
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-methoxyphenyl]-2-methylpropanenitrile
SMILESCOc1cc(C(C)(C)C#N)c(F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3ncc(C)cn3n2)C(=O)O1
InChIInChI=1S/C30H34FN5O4/c1-18-15-33-28-34-26(35-36(28)16-18)12-21-24(37)14-30(40-27(21)38,20-7-5-6-8-20)10-9-19-11-23(31)22(13-25(19)39-4)29(2,3)17-32/h11,13,15-16,20,37H,5-10,12,14H2,1-4H3
InChIKeyUTWDZLPUNCOBIS-UHFFFAOYSA-N
XLogP5.24
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
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-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile (CID 57477233) 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-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile is COc1cc(C(C)(C)C#N)c(F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3ncc(C)cn3n2)C(=O)O1.
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-methoxyphenyl]-2-methylpropanenitrile?
The InChIKey is UTWDZLPUNCOBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-18-15-33-28-34-26(35-36(28)16-18)12-21-24(37)14-30(40-27(21)38,20-7-5-6-8-20)10-9-19-11-23(31)22(13-25(19)39-4)29(2,3)17-32/h11,13,15-16,20,37H,5-10,12,14H2,1-4H3.
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-methoxyphenyl]-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-methoxyphenyl]-2-methylpropanenitrile has a molecular weight of 547.63 g/mol, XLogP of 5.24, 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-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-methoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 57477233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).