2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide

C33H38FN9O6 — CID 177160113

IUPAC2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide
SMILESC=C(CCF)CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc12
InChIInChI=1S/C33H38FN9O6/c1-4-23-28(40-12-14-41(15-13-40)31(46)27-29(45)22-8-16-49-24(22)18-37-27)32(47)43-33(38-30(39-43)21-7-11-36-26(17-21)48-3)42(23)19-25(44)35-10-6-20(2)5-9-34/h7,11,17-18,45H,2,4-6,8-10,12-16,19H2,1,3H3,(H,35,44)
InChIKeyVFRMRJMYBXFREP-UHFFFAOYSA-N
MW675.72 g/mol
LogP1.94
Rot. Bonds12

About 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide

2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide (PubChem CID 177160113) has the molecular formula C33H38FN9O6 and a molecular weight of 675.72 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide
PubChem CID177160113
Molecular FormulaC33H38FN9O6
Molecular Weight675.72 g/mol
Exact Mass675.29
IUPAC Name2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide
SMILESC=C(CCF)CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc12
InChIInChI=1S/C33H38FN9O6/c1-4-23-28(40-12-14-41(15-13-40)31(46)27-29(45)22-8-16-49-24(22)18-37-27)32(47)43-33(38-30(39-43)21-7-11-36-26(17-21)48-3)42(23)19-25(44)35-10-6-20(2)5-9-34/h7,11,17-18,45H,2,4-6,8-10,12-16,19H2,1,3H3,(H,35,44)
InChIKeyVFRMRJMYBXFREP-UHFFFAOYSA-N
XLogP1.94
TPSA169.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.72
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide with MolForge

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Related Compounds

US11878973, Example 55
CID 166140471
US11878973, Example 81a
CID 166140634
US11878973, Example 81b
CID 166140734
US11878973, Example 129
CID 166140754
US11878973, Example 72
CID 166140765
US11878973, Example 35
CID 166140773
US11878973, Example 71
CID 166140831
US11878973, Example 84
CID 166140866
US11878973, Example 75
CID 166140895
US11878973, Example 34
CID 166140912
US11878973, Example 117
CID 166140984
US11878973, Example 26
CID 166141000

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide (CID 177160113) is 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide is C=C(CCF)CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)n2nc(-c3ccnc(OC)c3)nc12.
What is the InChIKey of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide?
The InChIKey is VFRMRJMYBXFREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN9O6/c1-4-23-28(40-12-14-41(15-13-40)31(46)27-29(45)22-8-16-49-24(22)18-37-27)32(47)43-33(38-30(39-43)21-7-11-36-26(17-21)48-3)42(23)19-25(44)35-10-6-20(2)5-9-34/h7,11,17-18,45H,2,4-6,8-10,12-16,19H2,1,3H3,(H,35,44).
What are the key properties of 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide?
2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide has a molecular weight of 675.72 g/mol, XLogP of 1.94, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(5-fluoro-3-methylidenepentyl)acetamide is sourced from PubChem (CID 177160113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).