1-[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]cyclopropane-1-carbonitrile

C28H27ClFN5O3 — CID 57477223

IUPAC1-[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]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncc(Cl)cn5n4)C(=O)O3)cc2F)CC1
InChIInChI=1S/C28H27ClFN5O3/c29-19-14-32-26-33-24(34-35(26)15-19)12-20-23(36)13-28(38-25(20)37,18-3-1-2-4-18)8-7-17-5-6-21(22(30)11-17)27(16-31)9-10-27/h5-6,11,14-15,18,36H,1-4,7-10,12-13H2
InChIKeyCHLULEVMRJYVDI-UHFFFAOYSA-N
MW536.01 g/mol
LogP5.34
Rot. Bonds7

About 1-[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]cyclopropane-1-carbonitrile

1-[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]cyclopropane-1-carbonitrile (PubChem CID 57477223) has the molecular formula C28H27ClFN5O3 and a molecular weight of 536.01 g/mol. Its IUPAC name is 1-[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]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[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]cyclopropane-1-carbonitrile
PubChem CID57477223
Molecular FormulaC28H27ClFN5O3
Molecular Weight536.01 g/mol
Exact Mass535.18
IUPAC Name1-[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]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncc(Cl)cn5n4)C(=O)O3)cc2F)CC1
InChIInChI=1S/C28H27ClFN5O3/c29-19-14-32-26-33-24(34-35(26)15-19)12-20-23(36)13-28(38-25(20)37,18-3-1-2-4-18)8-7-17-5-6-21(22(30)11-17)27(16-31)9-10-27/h5-6,11,14-15,18,36H,1-4,7-10,12-13H2
InChIKeyCHLULEVMRJYVDI-UHFFFAOYSA-N
XLogP5.34
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[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]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[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]cyclopropane-1-carbonitrile (CID 57477223) is 1-[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]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[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]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[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]cyclopropane-1-carbonitrile is N#CC1(c2ccc(CCC3(C4CCCC4)CC(O)=C(Cc4nc5ncc(Cl)cn5n4)C(=O)O3)cc2F)CC1.
What is the InChIKey of 1-[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]cyclopropane-1-carbonitrile?
The InChIKey is CHLULEVMRJYVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c29-19-14-32-26-33-24(34-35(26)15-19)12-20-23(36)13-28(38-25(20)37,18-3-1-2-4-18)8-7-17-5-6-21(22(30)11-17)27(16-31)9-10-27/h5-6,11,14-15,18,36H,1-4,7-10,12-13H2.
What are the key properties of 1-[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]cyclopropane-1-carbonitrile?
1-[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]cyclopropane-1-carbonitrile has a molecular weight of 536.01 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]cyclopropane-1-carbonitrile is sourced from PubChem (CID 57477223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).