2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile

C31H36FN5O3 — CID 69063552

IUPAC2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-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)C1
InChIInChI=1S/C31H36FN5O3/c1-19-16-34-29-35-28(36-37(29)17-19)12-22-25(38)14-31(15-26(22)39,21-7-5-6-8-21)10-9-20-11-24(32)23(13-27(20)40-4)30(2,3)18-33/h11,13,16-17,21,38H,5-10,12,14-15H2,1-4H3
InChIKeyLKMFYMIOFKVTOY-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.91
Rot. Bonds8

About 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile

2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile (PubChem CID 69063552) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile
PubChem CID69063552
Molecular FormulaC31H36FN5O3
Molecular Weight545.66 g/mol
Exact Mass545.28
IUPAC Name2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-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)C1
InChIInChI=1S/C31H36FN5O3/c1-19-16-34-29-35-28(36-37(29)17-19)12-22-25(38)14-31(15-26(22)39,21-7-5-6-8-21)10-9-20-11-24(32)23(13-27(20)40-4)30(2,3)18-33/h11,13,16-17,21,38H,5-10,12,14-15H2,1-4H3
InChIKeyLKMFYMIOFKVTOY-UHFFFAOYSA-N
XLogP5.91
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-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-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile (CID 69063552) is 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-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)C1.
What is the InChIKey of 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile?
The InChIKey is LKMFYMIOFKVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-19-16-34-29-35-28(36-37(29)17-19)12-22-25(38)14-31(15-26(22)39,21-7-5-6-8-21)10-9-20-11-24(32)23(13-27(20)40-4)30(2,3)18-33/h11,13,16-17,21,38H,5-10,12,14-15H2,1-4H3.
What are the key properties of 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile?
2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile has a molecular weight of 545.66 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-cyclopentyl-3-hydroxy-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-oxocyclohex-3-en-1-yl]ethyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 69063552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).