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

C29H33F3N4O4 — CID 58764195

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-methyl-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-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one (PubChem CID 58764195) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 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-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
• PubChem CID: 58764195
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-hydroxy-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one
• SMILES: Cc1cc(C)n2nc(CC3=C(O)CC(CCc4cc(C)c(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C29H33F3N4O4/c1-16-10-19(12-20(25(16)38)14-29(30,31)32)8-9-28(21-6-4-5-7-21)15-23(37)22(26(39)40-28)13-24-34-27-33-17(2)11-18(3)36(27)35-24/h10-12,21,37-38H,4-9,13-15H2,1-3H3
• InChIKey: XVCPVRIFJUBZCM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methyl-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-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one (CID 58764195) 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-methyl-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-3-methyl-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-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4cc(C)c(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-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one?

The InChIKey is XVCPVRIFJUBZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-16-10-19(12-20(25(16)38)14-29(30,31)32)8-9-28(21-6-4-5-7-21)15-23(37)22(26(39)40-28)13-24-34-27-33-17(2)11-18(3)36(27)35-24/h10-12,21,37-38H,4-9,13-15H2,1-3H3.

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-3-methyl-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-3-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one has a molecular weight of 558.60 g/mol, XLogP of 5.72, 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-methyl-5-(2,2,2-trifluoroethyl)phenyl]ethyl]-3H-pyran-6-one is sourced from PubChem (CID 58764195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).