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

C26H28ClFN4O4 — CID 58762350

IUPAC5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESC[C@@H](O)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C26H28ClFN4O4/c1-15(33)19-7-6-16(10-21(19)28)8-9-26(17-4-2-3-5-17)12-22(34)20(24(35)36-26)11-23-30-25-29-13-18(27)14-32(25)31-23/h6-7,10,13-15,17,33-34H,2-5,8-9,11-12H2,1H3/t15-,26?/m1/s1
InChIKeyHQEJJIPPFLTBBK-GJNAARLKSA-N
MW514.99 g/mol
LogP4.83
Rot. Bonds7

About 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762350) 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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762350
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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESC[C@@H](O)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C26H28ClFN4O4/c1-15(33)19-7-6-16(10-21(19)28)8-9-26(17-4-2-3-5-17)12-22(34)20(24(35)36-26)11-23-30-25-29-13-18(27)14-32(25)31-23/h6-7,10,13-15,17,33-34H,2-5,8-9,11-12H2,1H3/t15-,26?/m1/s1
InChIKeyHQEJJIPPFLTBBK-GJNAARLKSA-N
XLogP4.83
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.83
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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762350) is 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is C[C@@H](O)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(Cl)cn4n3)C(=O)O2)cc1F.
What is the InChIKey of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is HQEJJIPPFLTBBK-GJNAARLKSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-15(33)19-7-6-16(10-21(19)28)8-9-26(17-4-2-3-5-17)12-22(34)20(24(35)36-26)11-23-30-25-29-13-18(27)14-32(25)31-23/h6-7,10,13-15,17,33-34H,2-5,8-9,11-12H2,1H3/t15-,26?/m1/s1.
What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-cyclopentyl-2-[2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 514.99 g/mol, XLogP of 4.83, 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-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).