N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C27H18F6N4O2 — CID 90307903

IUPACN-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)NCc1cc(=O)n2[nH]c(C(F)(F)F)c(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C27H18F6N4O2/c28-26(29,30)17-10-8-15(9-11-17)12-21(38)34-14-18-13-22(39)37-25(35-18)23(24(36-37)27(31,32)33)20-7-3-5-16-4-1-2-6-19(16)20/h1-11,13,36H,12,14H2,(H,34,38)
InChIKeyXFKHNPQDKNIPAE-UHFFFAOYSA-N
MW544.46 g/mol
LogP5.74
Rot. Bonds5

About N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 90307903) has the molecular formula C27H18F6N4O2 and a molecular weight of 544.46 g/mol. Its IUPAC name is N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID90307903
Molecular FormulaC27H18F6N4O2
Molecular Weight544.46 g/mol
Exact Mass544.13
IUPAC NameN-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)NCc1cc(=O)n2[nH]c(C(F)(F)F)c(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C27H18F6N4O2/c28-26(29,30)17-10-8-15(9-11-17)12-21(38)34-14-18-13-22(39)37-25(35-18)23(24(36-37)27(31,32)33)20-7-3-5-16-4-1-2-6-19(16)20/h1-11,13,36H,12,14H2,(H,34,38)
InChIKeyXFKHNPQDKNIPAE-UHFFFAOYSA-N
XLogP5.74
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 90307903) is N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1)NCc1cc(=O)n2[nH]c(C(F)(F)F)c(-c3cccc4ccccc34)c2n1.
What is the InChIKey of N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XFKHNPQDKNIPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N4O2/c28-26(29,30)17-10-8-15(9-11-17)12-21(38)34-14-18-13-22(39)37-25(35-18)23(24(36-37)27(31,32)33)20-7-3-5-16-4-1-2-6-19(16)20/h1-11,13,36H,12,14H2,(H,34,38).
What are the key properties of N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 544.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-naphthalen-1-yl-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 90307903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).