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

C28H33FN4O4 — CID 58762218

IUPAC2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C28H33FN4O4/c1-17-15-30-26-31-24(32-33(26)16-17)13-20-23(34)14-28(37-25(20)35,19-6-4-5-7-19)11-10-18-8-9-21(22(29)12-18)27(2,3)36/h8-9,12,15-16,19,34,36H,4-7,10-11,13-14H2,1-3H3
InChIKeyVCSMENMLXIZAMH-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.66
Rot. Bonds7

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

2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762218) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
PubChem CID58762218
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCc1cnc2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C28H33FN4O4/c1-17-15-30-26-31-24(32-33(26)16-17)13-20-23(34)14-28(37-25(20)35,19-6-4-5-7-19)11-10-18-8-9-21(22(29)12-18)27(2,3)36/h8-9,12,15-16,19,34,36H,4-7,10-11,13-14H2,1-3H3
InChIKeyVCSMENMLXIZAMH-UHFFFAOYSA-N
XLogP4.66
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762218) is 2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-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-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-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(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of 2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The InChIKey is VCSMENMLXIZAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-17-15-30-26-31-24(32-33(26)16-17)13-20-23(34)14-28(37-25(20)35,19-6-4-5-7-19)11-10-18-8-9-21(22(29)12-18)27(2,3)36/h8-9,12,15-16,19,34,36H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one has a molecular weight of 508.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58762218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).