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

C28H31F3N4O4 — CID 58762363

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H31F3N4O4/c1-16-11-17(2)35-26(32-16)33-24(34-35)13-21-23(37)15-27(39-25(21)38,20-5-3-4-6-20)10-9-18-7-8-22(36)19(12-18)14-28(29,30)31/h7-8,11-12,20,36-37H,3-6,9-10,13-15H2,1-2H3
InChIKeyROQMFWWKWGKTSR-UHFFFAOYSA-N
MW544.57 g/mol
LogP5.41
Rot. Bonds7

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-3-(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-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one (PubChem CID 58762363) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 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-3-(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-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
PubChem CID58762363
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H31F3N4O4/c1-16-11-17(2)35-26(32-16)33-24(34-35)13-21-23(37)15-27(39-25(21)38,20-5-3-4-6-20)10-9-18-7-8-22(36)19(12-18)14-28(29,30)31/h7-8,11-12,20,36-37H,3-6,9-10,13-15H2,1-2H3
InChIKeyROQMFWWKWGKTSR-UHFFFAOYSA-N
XLogP5.41
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-3-(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-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one (CID 58762363) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-3-(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-3-(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-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1.
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-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?
The InChIKey is ROQMFWWKWGKTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-16-11-17(2)35-26(32-16)33-24(34-35)13-21-23(37)15-27(39-25(21)38,20-5-3-4-6-20)10-9-18-7-8-22(36)19(12-18)14-28(29,30)31/h7-8,11-12,20,36-37H,3-6,9-10,13-15H2,1-2H3.
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-3-(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-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one has a molecular weight of 544.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one is sourced from PubChem (CID 58762363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).