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-[4-(trifluoromethyl)phenyl]acetamide

C30H29F3N8O5 — CID 166140984

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-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N8O5/c1-18-25(38-11-13-39(14-12-38)27(44)24-22(42)3-2-10-34-24)28(45)41-29(36-26(37-41)19-8-15-46-16-9-19)40(18)17-23(43)35-21-6-4-20(5-7-21)30(31,32)33/h2-8,10,42H,9,11-17H2,1H3,(H,35,43)
InChIKeyQYKDVDNZGZHFEZ-UHFFFAOYSA-N
MW638.61 g/mol
LogP2.72
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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140984) has the molecular formula C30H29F3N8O5 and a molecular weight of 638.61 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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140984
Molecular FormulaC30H29F3N8O5
Molecular Weight638.61 g/mol
Exact Mass638.22
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-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N8O5/c1-18-25(38-11-13-39(14-12-38)27(44)24-22(42)3-2-10-34-24)28(45)41-29(36-26(37-41)19-8-15-46-16-9-19)40(18)17-23(43)35-21-6-4-20(5-7-21)30(31,32)33/h2-8,10,42H,9,11-17H2,1H3,(H,35,43)
InChIKeyQYKDVDNZGZHFEZ-UHFFFAOYSA-N
XLogP2.72
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]acetamide (CID 166140984) 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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]acetamide is Cc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
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-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QYKDVDNZGZHFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O5/c1-18-25(38-11-13-39(14-12-38)27(44)24-22(42)3-2-10-34-24)28(45)41-29(36-26(37-41)19-8-15-46-16-9-19)40(18)17-23(43)35-21-6-4-20(5-7-21)30(31,32)33/h2-8,10,42H,9,11-17H2,1H3,(H,35,43).
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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 638.61 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).