2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile

C30H34FN5O3 — CID 69055765

IUPAC2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile
SMILESCc1cc(C)n2nc(CC3=C(O)C[C@](CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C30H34FN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21,37H,5-8,11-12,15-16H2,1-4H3/t30-/m1/s1
InChIKeyXPRDGKCNHYYXEJ-SSEXGKCCSA-N
MW531.63 g/mol
LogP5.54
Rot. Bonds7

About 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile

2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile (PubChem CID 69055765) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile
PubChem CID69055765
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile
SMILESCc1cc(C)n2nc(CC3=C(O)C[C@](CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C30H34FN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21,37H,5-8,11-12,15-16H2,1-4H3/t30-/m1/s1
InChIKeyXPRDGKCNHYYXEJ-SSEXGKCCSA-N
XLogP5.54
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile (CID 69055765) is 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile is Cc1cc(C)n2nc(CC3=C(O)C[C@](CCc4ccc(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile?
The InChIKey is XPRDGKCNHYYXEJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21,37H,5-8,11-12,15-16H2,1-4H3/t30-/m1/s1.
What are the key properties of 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile?
2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile has a molecular weight of 531.63 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2R)-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-fluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 69055765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).