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

C27H31FN4O4 — CID 58762448

IUPAC2-cyclopentyl-2-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc(F)c1O
InChIInChI=1S/C27H31FN4O4/c1-3-18-10-17(11-21(28)24(18)34)8-9-27(19-6-4-5-7-19)13-22(33)20(25(35)36-27)12-23-30-26-29-14-16(2)15-32(26)31-23/h10-11,14-15,19,33-34H,3-9,12-13H2,1-2H3
InChIKeyCJUGWWSMDJRFKU-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.70
Rot. Bonds7

About 2-cyclopentyl-2-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)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-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762448) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)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-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
PubChem CID58762448
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name2-cyclopentyl-2-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc(F)c1O
InChIInChI=1S/C27H31FN4O4/c1-3-18-10-17(11-21(28)24(18)34)8-9-27(19-6-4-5-7-19)13-22(33)20(25(35)36-27)12-23-30-26-29-14-16(2)15-32(26)31-23/h10-11,14-15,19,33-34H,3-9,12-13H2,1-2H3
InChIKeyCJUGWWSMDJRFKU-UHFFFAOYSA-N
XLogP4.70
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)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-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one (CID 58762448) is 2-cyclopentyl-2-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)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-ethyl-5-fluoro-4-hydroxyphenyl)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-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one is CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc(F)c1O.
What is the InChIKey of 2-cyclopentyl-2-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one?
The InChIKey is CJUGWWSMDJRFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-3-18-10-17(11-21(28)24(18)34)8-9-27(19-6-4-5-7-19)13-22(33)20(25(35)36-27)12-23-30-26-29-14-16(2)15-32(26)31-23/h10-11,14-15,19,33-34H,3-9,12-13H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-[2-(3-ethyl-5-fluoro-4-hydroxyphenyl)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-ethyl-5-fluoro-4-hydroxyphenyl)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 494.57 g/mol, XLogP of 4.70, 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-ethyl-5-fluoro-4-hydroxyphenyl)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 58762448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).