methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate

C30H35FN4O5 — CID 58762277

IUPACmethyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C30H35FN4O5/c1-18-16-32-28-33-25(34-35(28)17-18)14-21-24(36)15-30(40-26(21)37,20-7-5-6-8-20)12-11-19-9-10-22(23(31)13-19)29(2,3)27(38)39-4/h9-10,13,16-17,20,36H,5-8,11-12,14-15H2,1-4H3
InChIKeyGJMICJHOGHUDOV-UHFFFAOYSA-N
MW550.63 g/mol
LogP4.89
Rot. Bonds8

About methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate

methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate (PubChem CID 58762277) has the molecular formula C30H35FN4O5 and a molecular weight of 550.63 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate
PubChem CID58762277
Molecular FormulaC30H35FN4O5
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Namemethyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F
InChIInChI=1S/C30H35FN4O5/c1-18-16-32-28-33-25(34-35(28)17-18)14-21-24(36)15-30(40-26(21)37,20-7-5-6-8-20)12-11-19-9-10-22(23(31)13-19)29(2,3)27(38)39-4/h9-10,13,16-17,20,36H,5-8,11-12,14-15H2,1-4H3
InChIKeyGJMICJHOGHUDOV-UHFFFAOYSA-N
XLogP4.89
TPSA115.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate (CID 58762277) is methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F.
What is the InChIKey of methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate?
The InChIKey is GJMICJHOGHUDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5/c1-18-16-32-28-33-25(34-35(28)17-18)14-21-24(36)15-30(40-26(21)37,20-7-5-6-8-20)12-11-19-9-10-22(23(31)13-19)29(2,3)27(38)39-4/h9-10,13,16-17,20,36H,5-8,11-12,14-15H2,1-4H3.
What are the key properties of methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate?
methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate has a molecular weight of 550.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanoate is sourced from PubChem (CID 58762277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).