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

C28H28ClF2N5O3 — CID 57477234

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]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H28ClF2N5O3/c1-27(2,15-32)24-20(30)9-16(10-21(24)31)7-8-28(17-5-3-4-6-17)12-22(37)19(25(38)39-28)11-23-34-26-33-13-18(29)14-36(26)35-23/h9-10,13-14,17,37H,3-8,11-12H2,1-2H3
InChIKeyACQWOCBAUUSACB-UHFFFAOYSA-N
MW556.01 g/mol
LogP5.72
Rot. Bonds7

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

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]-2,6-difluorophenyl]-2-methylpropanenitrile (PubChem CID 57477234) has the molecular formula C28H28ClF2N5O3 and a molecular weight of 556.01 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]-2,6-difluorophenyl]-2-methylpropanenitrile.

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]-2,6-difluorophenyl]-2-methylpropanenitrile
PubChem CID57477234
Molecular FormulaC28H28ClF2N5O3
Molecular Weight556.01 g/mol
Exact Mass555.18
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]-2,6-difluorophenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1c(F)cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C28H28ClF2N5O3/c1-27(2,15-32)24-20(30)9-16(10-21(24)31)7-8-28(17-5-3-4-6-17)12-22(37)19(25(38)39-28)11-23-34-26-33-13-18(29)14-36(26)35-23/h9-10,13-14,17,37H,3-8,11-12H2,1-2H3
InChIKeyACQWOCBAUUSACB-UHFFFAOYSA-N
XLogP5.72
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.01
LogP ≤ 55.72
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]-2,6-difluorophenyl]-2-methylpropanenitrile with MolForge

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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]-2,6-difluorophenyl]-2-methylpropanenitrile?
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]-2,6-difluorophenyl]-2-methylpropanenitrile (CID 57477234) 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]-2,6-difluorophenyl]-2-methylpropanenitrile.
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]-2,6-difluorophenyl]-2-methylpropanenitrile?
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]-2,6-difluorophenyl]-2-methylpropanenitrile is CC(C)(C#N)c1c(F)cc(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]-2,6-difluorophenyl]-2-methylpropanenitrile?
The InChIKey is ACQWOCBAUUSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O3/c1-27(2,15-32)24-20(30)9-16(10-21(24)31)7-8-28(17-5-3-4-6-17)12-22(37)19(25(38)39-28)11-23-34-26-33-13-18(29)14-36(26)35-23/h9-10,13-14,17,37H,3-8,11-12H2,1-2H3.
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]-2,6-difluorophenyl]-2-methylpropanenitrile?
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]-2,6-difluorophenyl]-2-methylpropanenitrile has a molecular weight of 556.01 g/mol, XLogP of 5.72, 7 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]-2,6-difluorophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 57477234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).