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

C33H37ClF5N11O4 — CID 166140503

IUPACN-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC(N(C)CC(F)F)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C33H37ClF5N11O4/c1-3-21-27(46-13-15-47(16-14-46)29(53)26-22(51)5-4-10-40-26)30(54)50-32(43-31(44-50)48-11-8-19(9-12-48)45(2)17-24(35)36)49(21)18-25(52)41-20-6-7-23(33(37,38)39)42-28(20)34/h4-7,10,19,24,51H,3,8-9,11-18H2,1-2H3,(H,41,52)
InChIKeyLVNAONQAABTSOC-UHFFFAOYSA-N
MW782.17 g/mol
LogP3.39
Rot. Bonds10

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

N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 166140503) has the molecular formula C33H37ClF5N11O4 and a molecular weight of 782.17 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
PubChem CID166140503
Molecular FormulaC33H37ClF5N11O4
Molecular Weight782.17 g/mol
Exact Mass781.26
IUPAC NameN-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC(N(C)CC(F)F)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C33H37ClF5N11O4/c1-3-21-27(46-13-15-47(16-14-46)29(53)26-22(51)5-4-10-40-26)30(54)50-32(43-31(44-50)48-11-8-19(9-12-48)45(2)17-24(35)36)49(21)18-25(52)41-20-6-7-23(33(37,38)39)42-28(20)34/h4-7,10,19,24,51H,3,8-9,11-18H2,1-2H3,(H,41,52)
InChIKeyLVNAONQAABTSOC-UHFFFAOYSA-N
XLogP3.39
TPSA157.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.17
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 166140503) is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC(N(C)CC(F)F)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The InChIKey is LVNAONQAABTSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF5N11O4/c1-3-21-27(46-13-15-47(16-14-46)29(53)26-22(51)5-4-10-40-26)30(54)50-32(43-31(44-50)48-11-8-19(9-12-48)45(2)17-24(35)36)49(21)18-25(52)41-20-6-7-23(33(37,38)39)42-28(20)34/h4-7,10,19,24,51H,3,8-9,11-18H2,1-2H3,(H,41,52).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 782.17 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-[4-[2,2-difluoroethyl(methyl)amino]piperidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 166140503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).