2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide

C30H30F3N9O5 — CID 166140754

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCc1nc(C(F)(F)F)ccc1NC(=O)Cn1c(C)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12
InChIInChI=1S/C30H30F3N9O5/c1-17-20(5-6-22(35-17)30(31,32)33)36-23(44)16-41-18(2)25(28(46)42-29(41)37-26(38-42)19-7-14-47-15-8-19)39-10-12-40(13-11-39)27(45)24-21(43)4-3-9-34-24/h3-7,9,43H,8,10-16H2,1-2H3,(H,36,44)
InChIKeyROORGRSBMZWZCQ-UHFFFAOYSA-N
MW653.62 g/mol
LogP2.43
Rot. Bonds6

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 166140754) has the molecular formula C30H30F3N9O5 and a molecular weight of 653.62 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID166140754
Molecular FormulaC30H30F3N9O5
Molecular Weight653.62 g/mol
Exact Mass653.23
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCc1nc(C(F)(F)F)ccc1NC(=O)Cn1c(C)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12
InChIInChI=1S/C30H30F3N9O5/c1-17-20(5-6-22(35-17)30(31,32)33)36-23(44)16-41-18(2)25(28(46)42-29(41)37-26(38-42)19-7-14-47-15-8-19)39-10-12-40(13-11-39)27(45)24-21(43)4-3-9-34-24/h3-7,9,43H,8,10-16H2,1-2H3,(H,36,44)
InChIKeyROORGRSBMZWZCQ-UHFFFAOYSA-N
XLogP2.43
TPSA160.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.62
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide with MolForge

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Related Compounds

Werner syndrome RecQ helicase-IN-4
CID 166140592
US11878973, Example 103
CID 166140439
US11878973, Example 14b
CID 166140452
US11878973, Example 73
CID 166140455
US11878973, Example 56
CID 166140457
US11878973, Example 55
CID 166140471
US11878973, Example 29
CID 166140476
US11878973, Example 78
CID 166140487
US11878973, Example 9
CID 166140495
US11878973, Example 68
CID 166140497
US11878973, Example 20
CID 166140503
US11878973, Example 22
CID 166140513

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 166140754) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is Cc1nc(C(F)(F)F)ccc1NC(=O)Cn1c(C)c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc12.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is ROORGRSBMZWZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N9O5/c1-17-20(5-6-22(35-17)30(31,32)33)36-23(44)16-41-18(2)25(28(46)42-29(41)37-26(38-42)19-7-14-47-15-8-19)39-10-12-40(13-11-39)27(45)24-21(43)4-3-9-34-24/h3-7,9,43H,8,10-16H2,1-2H3,(H,36,44).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 653.62 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 166140754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).