5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one

C26H26ClF3N4O4 — CID 58762198

IUPAC5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
SMILESO=C1OC(CCc2ccc(O)c(CC(F)(F)F)c2)(C2CCCC2)CC(O)=C1Cc1nc2ncc(Cl)cn2n1
InChIInChI=1S/C26H26ClF3N4O4/c27-18-13-31-24-32-22(33-34(24)14-18)10-19-21(36)12-25(38-23(19)37,17-3-1-2-4-17)8-7-15-5-6-20(35)16(9-15)11-26(28,29)30/h5-6,9,13-14,17,35-36H,1-4,7-8,10-12H2
InChIKeyFBDFBDPUPPOZTQ-UHFFFAOYSA-N
MW550.97 g/mol
LogP5.45
Rot. Bonds7

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

5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one (PubChem CID 58762198) has the molecular formula C26H26ClF3N4O4 and a molecular weight of 550.97 g/mol. Its IUPAC name is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
PubChem CID58762198
Molecular FormulaC26H26ClF3N4O4
Molecular Weight550.97 g/mol
Exact Mass550.16
IUPAC Name5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
SMILESO=C1OC(CCc2ccc(O)c(CC(F)(F)F)c2)(C2CCCC2)CC(O)=C1Cc1nc2ncc(Cl)cn2n1
InChIInChI=1S/C26H26ClF3N4O4/c27-18-13-31-24-32-22(33-34(24)14-18)10-19-21(36)12-25(38-23(19)37,17-3-1-2-4-17)8-7-15-5-6-20(35)16(9-15)11-26(28,29)30/h5-6,9,13-14,17,35-36H,1-4,7-8,10-12H2
InChIKeyFBDFBDPUPPOZTQ-UHFFFAOYSA-N
XLogP5.45
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
The IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one (CID 58762198) is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one.
What is the SMILES notation for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
The canonical SMILES for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one is O=C1OC(CCc2ccc(O)c(CC(F)(F)F)c2)(C2CCCC2)CC(O)=C1Cc1nc2ncc(Cl)cn2n1.
What is the InChIKey of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
The InChIKey is FBDFBDPUPPOZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O4/c27-18-13-31-24-32-22(33-34(24)14-18)10-19-21(36)12-25(38-23(19)37,17-3-1-2-4-17)8-7-15-5-6-20(35)16(9-15)11-26(28,29)30/h5-6,9,13-14,17,35-36H,1-4,7-8,10-12H2.
What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one has a molecular weight of 550.97 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one is sourced from PubChem (CID 58762198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).