N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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

C30H29ClF3N9O5 — CID 166140476

IUPACN-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C30H29ClF3N9O5/c1-2-18-24(40-11-13-41(14-12-40)27(46)23-19(44)6-5-10-35-23)28(47)43-29(38-26(39-43)20-7-3-4-15-48-20)42(18)16-22(45)36-17-8-9-21(30(32,33)34)37-25(17)31/h5-10,44H,2-4,11-16H2,1H3,(H,36,45)
InChIKeyAJLKTQBUVOHTAC-UHFFFAOYSA-N
MW688.07 g/mol
LogP3.37
Rot. Bonds7

About N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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-(3,4-dihydro-2H-pyran-6-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 166140476) has the molecular formula C30H29ClF3N9O5 and a molecular weight of 688.07 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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-(3,4-dihydro-2H-pyran-6-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 CID166140476
Molecular FormulaC30H29ClF3N9O5
Molecular Weight688.07 g/mol
Exact Mass687.19
IUPAC NameN-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C30H29ClF3N9O5/c1-2-18-24(40-11-13-41(14-12-40)27(46)23-19(44)6-5-10-35-23)28(47)43-29(38-26(39-43)20-7-3-4-15-48-20)42(18)16-22(45)36-17-8-9-21(30(32,33)34)37-25(17)31/h5-10,44H,2-4,11-16H2,1H3,(H,36,45)
InChIKeyAJLKTQBUVOHTAC-UHFFFAOYSA-N
XLogP3.37
TPSA160.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.07
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(3,4-dihydro-2H-pyran-6-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-(3,4-dihydro-2H-pyran-6-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 166140476) is N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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-(3,4-dihydro-2H-pyran-6-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-(3,4-dihydro-2H-pyran-6-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(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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 AJLKTQBUVOHTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N9O5/c1-2-18-24(40-11-13-41(14-12-40)27(46)23-19(44)6-5-10-35-23)28(47)43-29(38-26(39-43)20-7-3-4-15-48-20)42(18)16-22(45)36-17-8-9-21(30(32,33)34)37-25(17)31/h5-10,44H,2-4,11-16H2,1H3,(H,36,45).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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-(3,4-dihydro-2H-pyran-6-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 688.07 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,4-dihydro-2H-pyran-6-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 166140476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).