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

C27H29F3N4O4S — CID 149203788

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-(trifluoromethylsulfinyl)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-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one (PubChem CID 149203788) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 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-(trifluoromethylsulfinyl)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-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one
• PubChem CID: 149203788
• Molecular Formula: C27H29F3N4O4S
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one
• SMILES: Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(S(=O)C(F)(F)F)cc4)(C4CCCC4)OC3=O)nc2n1
• InChI: InChI=1S/C27H29F3N4O4S/c1-16-13-17(2)34-25(31-16)32-23(33-34)14-21-22(35)15-26(38-24(21)36,19-5-3-4-6-19)12-11-18-7-9-20(10-8-18)39(37)27(28,29)30/h7-10,13,19,35H,3-6,11-12,14-15H2,1-2H3
• InChIKey: XFFCDVQBHPSPPG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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-(trifluoromethylsulfinyl)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-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one (CID 149203788) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-(trifluoromethylsulfinyl)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-(trifluoromethylsulfinyl)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-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(S(=O)C(F)(F)F)cc4)(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-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one?

The InChIKey is XFFCDVQBHPSPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-16-13-17(2)34-25(31-16)32-23(33-34)14-21-22(35)15-26(38-24(21)36,19-5-3-4-6-19)12-11-18-7-9-20(10-8-18)39(37)27(28,29)30/h7-10,13,19,35H,3-6,11-12,14-15H2,1-2H3.

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-(trifluoromethylsulfinyl)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-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one has a molecular weight of 562.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 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-(trifluoromethylsulfinyl)phenyl]ethyl]-3H-pyran-6-one is sourced from PubChem (CID 149203788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).