2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C20H18F6N8O3 — CID 166132358

IUPAC2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H18F6N8O3/c1-10(30-13-7-29-31-16(35)15(13)20(24,25)26)8-37-9-12-4-14-17(36)33(2-3-34(14)32-12)18-27-5-11(6-28-18)19(21,22)23/h4-7,10H,2-3,8-9H2,1H3,(H2,30,31,35)/t10-/m0/s1
InChIKeyFDEOBHKBBQGAJM-JTQLQIEISA-N
MW532.41 g/mol
LogP2.47
Rot. Bonds7

About 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 166132358) has the molecular formula C20H18F6N8O3 and a molecular weight of 532.41 g/mol. Its IUPAC name is 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID166132358
Molecular FormulaC20H18F6N8O3
Molecular Weight532.41 g/mol
Exact Mass532.14
IUPAC Name2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H18F6N8O3/c1-10(30-13-7-29-31-16(35)15(13)20(24,25)26)8-37-9-12-4-14-17(36)33(2-3-34(14)32-12)18-27-5-11(6-28-18)19(21,22)23/h4-7,10H,2-3,8-9H2,1H3,(H2,30,31,35)/t10-/m0/s1
InChIKeyFDEOBHKBBQGAJM-JTQLQIEISA-N
XLogP2.47
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one with MolForge

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Related Compounds

(S)-4-(trifluoromethyl)-5-((1-((5-(5-(5-(trifluoromethyl)pyrimidin-2-yl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrazin-2-yl)methoxy)propan-2-yl)amino)pyridazin-3(2H)-one
CID 171918908
4-(trifluoromethyl)-5-[[(2S)-1-[(1S)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]diazinan-3-one
CID 171918909
4-(trifluoromethyl)-5-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]diazinan-3-one
CID 171918910
4-[[(2S)-1-[(3-chloro-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 166132215
4-[[(2S)-1-[[5-(5-cyclopropylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 166132219
4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 166132221
5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 166132224
5-cyclopropyl-4-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 166132246
5-(trifluoromethyl)-4-[(3S)-3-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxymethyl]morpholin-4-yl]-1H-pyridazin-6-one
CID 166132263
5-(trifluoromethyl)-4-[[(2S)-1-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 166132267
2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 166132274
5-(trifluoromethyl)-4-[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]oxy-1H-pyridazin-6-one
CID 166132277

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 166132358) is 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is FDEOBHKBBQGAJM-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18F6N8O3/c1-10(30-13-7-29-31-16(35)15(13)20(24,25)26)8-37-9-12-4-14-17(36)33(2-3-34(14)32-12)18-27-5-11(6-28-18)19(21,22)23/h4-7,10H,2-3,8-9H2,1H3,(H2,30,31,35)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 532.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 166132358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).