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

C30H33F3N10O4 — CID 167354291

IUPAC2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C30H33F3N10O4/c1-3-20-25(39-13-15-40(16-14-39)26(46)24-21(44)7-6-10-34-24)27(47)43-29(37-28(38-43)41-11-4-5-12-41)42(20)17-23(45)36-19-8-9-22(30(31,32)33)35-18(19)2/h6-10,44H,3-5,11-17H2,1-2H3,(H,36,45)
InChIKeyOJCFMAGAMOGEEF-UHFFFAOYSA-N
MW654.65 g/mol
LogP2.48
Rot. Bonds7

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

2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 167354291) has the molecular formula C30H33F3N10O4 and a molecular weight of 654.65 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID167354291
Molecular FormulaC30H33F3N10O4
Molecular Weight654.65 g/mol
Exact Mass654.26
IUPAC Name2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C30H33F3N10O4/c1-3-20-25(39-13-15-40(16-14-39)26(46)24-21(44)7-6-10-34-24)27(47)43-29(37-28(38-43)41-11-4-5-12-41)42(20)17-23(45)36-19-8-9-22(30(31,32)33)35-18(19)2/h6-10,44H,3-5,11-17H2,1-2H3,(H,36,45)
InChIKeyOJCFMAGAMOGEEF-UHFFFAOYSA-N
XLogP2.48
TPSA154.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 167354291) is 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[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-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C.
What is the InChIKey of 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is OJCFMAGAMOGEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N10O4/c1-3-20-25(39-13-15-40(16-14-39)26(46)24-21(44)7-6-10-34-24)27(47)43-29(37-28(38-43)41-11-4-5-12-41)42(20)17-23(45)36-19-8-9-22(30(31,32)33)35-18(19)2/h6-10,44H,3-5,11-17H2,1-2H3,(H,36,45).
What are the key properties of 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 654.65 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 167354291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).