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

C26H28ClFN4O4 — CID 58762504

IUPAC5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c(F)cc1O
InChIInChI=1S/C26H28ClFN4O4/c1-2-15-9-16(20(28)11-21(15)33)7-8-26(17-5-3-4-6-17)12-22(34)19(24(35)36-26)10-23-30-25-29-13-18(27)14-32(25)31-23/h9,11,13-14,17,33-34H,2-8,10,12H2,1H3
InChIKeyDBONKLUIOKYDBM-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.05
Rot. Bonds7

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

5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762504) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762504
Molecular FormulaC26H28ClFN4O4
Molecular Weight514.99 g/mol
Exact Mass514.18
IUPAC Name5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c(F)cc1O
InChIInChI=1S/C26H28ClFN4O4/c1-2-15-9-16(20(28)11-21(15)33)7-8-26(17-5-3-4-6-17)12-22(34)19(24(35)36-26)10-23-30-25-29-13-18(27)14-32(25)31-23/h9,11,13-14,17,33-34H,2-8,10,12H2,1H3
InChIKeyDBONKLUIOKYDBM-UHFFFAOYSA-N
XLogP5.05
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762504) is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)c(F)cc1O.
What is the InChIKey of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is DBONKLUIOKYDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-2-15-9-16(20(28)11-21(15)33)7-8-26(17-5-3-4-6-17)12-22(34)19(24(35)36-26)10-23-30-25-29-13-18(27)14-32(25)31-23/h9,11,13-14,17,33-34H,2-8,10,12H2,1H3.
What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 514.99 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-(5-ethyl-2-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).