2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one

C31H37F3N4O5 — CID 58764037

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
SMILESCCCOc1cc(O)c(CC(F)(F)F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChIInChI=1S/C31H37F3N4O5/c1-4-11-42-26-15-24(39)21(16-31(32,33)34)13-20(26)9-10-30(22-7-5-6-8-22)17-25(40)23(28(41)43-30)14-27-36-29-35-18(2)12-19(3)38(29)37-27/h12-13,15,22,39-40H,4-11,14,16-17H2,1-3H3
InChIKeyAMMRYDVWRSOEAR-UHFFFAOYSA-N
MW602.65 g/mol
LogP6.20
Rot. Bonds10

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one (PubChem CID 58764037) has the molecular formula C31H37F3N4O5 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
PubChem CID58764037
Molecular FormulaC31H37F3N4O5
Molecular Weight602.65 g/mol
Exact Mass602.27
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
SMILESCCCOc1cc(O)c(CC(F)(F)F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChIInChI=1S/C31H37F3N4O5/c1-4-11-42-26-15-24(39)21(16-31(32,33)34)13-20(26)9-10-30(22-7-5-6-8-22)17-25(40)23(28(41)43-30)14-27-36-29-35-18(2)12-19(3)38(29)37-27/h12-13,15,22,39-40H,4-11,14,16-17H2,1-3H3
InChIKeyAMMRYDVWRSOEAR-UHFFFAOYSA-N
XLogP6.20
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(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 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one (CID 58764037) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one is CCCOc1cc(O)c(CC(F)(F)F)cc1CCC1(C2CCCC2)CC(O)=C(Cc2nc3nc(C)cc(C)n3n2)C(=O)O1.
What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
The InChIKey is AMMRYDVWRSOEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O5/c1-4-11-42-26-15-24(39)21(16-31(32,33)34)13-20(26)9-10-30(22-7-5-6-8-22)17-25(40)23(28(41)43-30)14-27-36-29-35-18(2)12-19(3)38(29)37-27/h12-13,15,22,39-40H,4-11,14,16-17H2,1-3H3.
What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one has a molecular weight of 602.65 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-2-propoxy-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one is sourced from PubChem (CID 58764037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).