2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one

C26H28ClFN4O3 — CID 58762770

IUPAC2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(F)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C26H28ClFN4O3/c1-15-11-16(2)32-25(29-15)30-23(31-32)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(28)20(27)12-17/h7-8,11-12,18,33H,3-6,9-10,13-14H2,1-2H3
InChIKeySARDTJRKUWRAKY-UHFFFAOYSA-N
MW498.99 g/mol
LogP5.40
Rot. Bonds6

About 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one

2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762770) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762770
Molecular FormulaC26H28ClFN4O3
Molecular Weight498.99 g/mol
Exact Mass498.18
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(F)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1
InChIInChI=1S/C26H28ClFN4O3/c1-15-11-16(2)32-25(29-15)30-23(31-32)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(28)20(27)12-17/h7-8,11-12,18,33H,3-6,9-10,13-14H2,1-2H3
InChIKeySARDTJRKUWRAKY-UHFFFAOYSA-N
XLogP5.40
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one (CID 58762770) is 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(F)c(Cl)c4)(C4CCCC4)OC3=O)nc2n1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is SARDTJRKUWRAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-15-11-16(2)32-25(29-15)30-23(31-32)13-19-22(33)14-26(35-24(19)34,18-5-3-4-6-18)10-9-17-7-8-21(28)20(27)12-17/h7-8,11-12,18,33H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 498.99 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).