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

C28H31F3N4O5S — CID 58764028

IUPAC2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(S(C)(=O)=O)c(C(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H31F3N4O5S/c1-16-12-17(2)35-26(32-16)33-24(34-35)14-20-22(36)15-27(40-25(20)37,19-6-4-5-7-19)11-10-18-8-9-23(41(3,38)39)21(13-18)28(29,30)31/h8-9,12-13,19,36H,4-7,10-11,14-15H2,1-3H3
InChIKeyHJWQSCOTXSGQOC-UHFFFAOYSA-N
MW592.64 g/mol
LogP5.03
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-methylsulfonyl-3-(trifluoromethyl)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-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one (PubChem CID 58764028) has the molecular formula C28H31F3N4O5S and a molecular weight of 592.64 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-methylsulfonyl-3-(trifluoromethyl)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-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one
PubChem CID58764028
Molecular FormulaC28H31F3N4O5S
Molecular Weight592.64 g/mol
Exact Mass592.20
IUPAC Name2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(S(C)(=O)=O)c(C(F)(F)F)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C28H31F3N4O5S/c1-16-12-17(2)35-26(32-16)33-24(34-35)14-20-22(36)15-27(40-25(20)37,19-6-4-5-7-19)11-10-18-8-9-23(41(3,38)39)21(13-18)28(29,30)31/h8-9,12-13,19,36H,4-7,10-11,14-15H2,1-3H3
InChIKeyHJWQSCOTXSGQOC-UHFFFAOYSA-N
XLogP5.03
TPSA123.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 55.03
H-Bond Donors ≤ 51
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-methylsulfonyl-3-(trifluoromethyl)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-methylsulfonyl-3-(trifluoromethyl)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-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one (CID 58764028) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)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-methylsulfonyl-3-(trifluoromethyl)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-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(S(C)(=O)=O)c(C(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-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one?
The InChIKey is HJWQSCOTXSGQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c1-16-12-17(2)35-26(32-16)33-24(34-35)14-20-22(36)15-27(40-25(20)37,19-6-4-5-7-19)11-10-18-8-9-23(41(3,38)39)21(13-18)28(29,30)31/h8-9,12-13,19,36H,4-7,10-11,14-15H2,1-3H3.
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-methylsulfonyl-3-(trifluoromethyl)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-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one has a molecular weight of 592.64 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 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-methylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]-3H-pyran-6-one is sourced from PubChem (CID 58764028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).