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

C27H29F3N4O4 — CID 58762196

IUPAC2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4ccc(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C27H29F3N4O4/c1-16-14-31-25-32-23(33-34(25)15-16)11-20-22(36)13-26(38-24(20)37,19-4-2-3-5-19)9-8-17-6-7-21(35)18(10-17)12-27(28,29)30/h6-7,10,14-15,19,35-36H,2-5,8-9,11-13H2,1H3
InChIKeyMGUXCFKNOGONOB-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.11
Rot. Bonds7

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

2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762196) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
PubChem CID58762196
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4ccc(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C27H29F3N4O4/c1-16-14-31-25-32-23(33-34(25)15-16)11-20-22(36)13-26(38-24(20)37,19-4-2-3-5-19)9-8-17-6-7-21(35)18(10-17)12-27(28,29)30/h6-7,10,14-15,19,35-36H,2-5,8-9,11-13H2,1H3
InChIKeyMGUXCFKNOGONOB-UHFFFAOYSA-N
XLogP5.11
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762196) is 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is Cc1cnc2nc(CC3=C(O)CC(CCc4ccc(O)c(CC(F)(F)F)c4)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The InChIKey is MGUXCFKNOGONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-16-14-31-25-32-23(33-34(25)15-16)11-20-22(36)13-26(38-24(20)37,19-4-2-3-5-19)9-8-17-6-7-21(35)18(10-17)12-27(28,29)30/h6-7,10,14-15,19,35-36H,2-5,8-9,11-13H2,1H3.
What are the key properties of 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one has a molecular weight of 530.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-hydroxy-2-[2-[4-hydroxy-3-(2,2,2-trifluoroethyl)phenyl]ethyl]-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58762196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).