2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile

C30H33ClFN5O3 — CID 68867380

IUPAC2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C30H33ClFN5O3/c1-3-29(4-2,18-33)23-10-9-19(13-24(23)32)11-12-30(20-7-5-6-8-20)15-25(38)22(27(39)40-30)14-26-35-28-34-16-21(31)17-37(28)36-26/h9-10,13,16-17,20,38H,3-8,11-12,14-15H2,1-2H3
InChIKeyOZUZXCQEQATKOI-UHFFFAOYSA-N
MW566.08 g/mol
LogP6.36
Rot. Bonds9

About 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile

2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile (PubChem CID 68867380) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
PubChem CID68867380
Molecular FormulaC30H33ClFN5O3
Molecular Weight566.08 g/mol
Exact Mass565.23
IUPAC Name2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C30H33ClFN5O3/c1-3-29(4-2,18-33)23-10-9-19(13-24(23)32)11-12-30(20-7-5-6-8-20)15-25(38)22(27(39)40-30)14-26-35-28-34-16-21(31)17-37(28)36-26/h9-10,13,16-17,20,38H,3-8,11-12,14-15H2,1-2H3
InChIKeyOZUZXCQEQATKOI-UHFFFAOYSA-N
XLogP6.36
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile with MolForge

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Related Compounds

CID 54708834
CID 54708834
CID 54726481
CID 54726481
CID 69055765
CID 69055765
CID 11203447
CID 11203447
CID 11352861
CID 11352861
CID 11398566
CID 11398566
CID 57477218
CID 57477218
CID 57477219
CID 57477219
CID 57477220
CID 57477220
CID 57477221
CID 57477221
CID 57477222
CID 57477222
CID 57477223
CID 57477223

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?
The IUPAC name of 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile (CID 68867380) is 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile.
What is the SMILES notation for 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?
The canonical SMILES for 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile is CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F.
What is the InChIKey of 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?
The InChIKey is OZUZXCQEQATKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-3-29(4-2,18-33)23-10-9-19(13-24(23)32)11-12-30(20-7-5-6-8-20)15-25(38)22(27(39)40-30)14-26-35-28-34-16-21(31)17-37(28)36-26/h9-10,13,16-17,20,38H,3-8,11-12,14-15H2,1-2H3.
What are the key properties of 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile?
2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile has a molecular weight of 566.08 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile is sourced from PubChem (CID 68867380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).