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

C30H33F2N5O3 — CID 57477219

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]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C30H33F2N5O3/c1-17-11-18(2)37-28(34-17)35-25(36-37)14-21-24(38)15-30(40-27(21)39,20-7-5-6-8-20)10-9-19-12-22(31)26(23(32)13-19)29(3,4)16-33/h11-13,20,38H,5-10,14-15H2,1-4H3
InChIKeyXAHKNGMYDIGWLG-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.68
Rot. Bonds7

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

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]-2,6-difluorophenyl]-2-methylpropanenitrile (PubChem CID 57477219) has the molecular formula C30H33F2N5O3 and a molecular weight of 549.62 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]-2,6-difluorophenyl]-2-methylpropanenitrile.

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]-2,6-difluorophenyl]-2-methylpropanenitrile
PubChem CID57477219
Molecular FormulaC30H33F2N5O3
Molecular Weight549.62 g/mol
Exact Mass549.26
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]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#N)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C30H33F2N5O3/c1-17-11-18(2)37-28(34-17)35-25(36-37)14-21-24(38)15-30(40-27(21)39,20-7-5-6-8-20)10-9-19-12-22(31)26(23(32)13-19)29(3,4)16-33/h11-13,20,38H,5-10,14-15H2,1-4H3
InChIKeyXAHKNGMYDIGWLG-UHFFFAOYSA-N
XLogP5.68
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-2,6-difluorophenyl]-2-methylpropanenitrile with MolForge

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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]-2,6-difluorophenyl]-2-methylpropanenitrile?
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]-2,6-difluorophenyl]-2-methylpropanenitrile (CID 57477219) 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]-2,6-difluorophenyl]-2-methylpropanenitrile.
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]-2,6-difluorophenyl]-2-methylpropanenitrile?
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]-2,6-difluorophenyl]-2-methylpropanenitrile is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4cc(F)c(C(C)(C)C#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]-2,6-difluorophenyl]-2-methylpropanenitrile?
The InChIKey is XAHKNGMYDIGWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O3/c1-17-11-18(2)37-28(34-17)35-25(36-37)14-21-24(38)15-30(40-27(21)39,20-7-5-6-8-20)10-9-19-12-22(31)26(23(32)13-19)29(3,4)16-33/h11-13,20,38H,5-10,14-15H2,1-4H3.
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]-2,6-difluorophenyl]-2-methylpropanenitrile?
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]-2,6-difluorophenyl]-2-methylpropanenitrile has a molecular weight of 549.62 g/mol, XLogP of 5.68, 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-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2,6-difluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 57477219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).