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

C21H19F6N7O3 — CID 166132274

IUPAC2-[[(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
SMILESC[C@@H](COCc1cc2n(n1)CCN(c1ccc(C(F)(F)F)cn1)C2=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H19F6N7O3/c1-11(30-14-8-29-31-18(35)17(14)21(25,26)27)9-37-10-13-6-15-19(36)33(4-5-34(15)32-13)16-3-2-12(7-28-16)20(22,23)24/h2-3,6-8,11H,4-5,9-10H2,1H3,(H2,30,31,35)/t11-/m0/s1
InChIKeyZKYBQGCJIPQWAL-NSHDSACASA-N
MW531.42 g/mol
LogP3.08
Rot. Bonds7

About 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

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 (PubChem CID 166132274) has the molecular formula C21H19F6N7O3 and a molecular weight of 531.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID166132274
Molecular FormulaC21H19F6N7O3
Molecular Weight531.42 g/mol
Exact Mass531.15
IUPAC Name2-[[(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
SMILESC[C@@H](COCc1cc2n(n1)CCN(c1ccc(C(F)(F)F)cn1)C2=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H19F6N7O3/c1-11(30-14-8-29-31-18(35)17(14)21(25,26)27)9-37-10-13-6-15-19(36)33(4-5-34(15)32-13)16-3-2-12(7-28-16)20(22,23)24/h2-3,6-8,11H,4-5,9-10H2,1H3,(H2,30,31,35)/t11-/m0/s1
InChIKeyZKYBQGCJIPQWAL-NSHDSACASA-N
XLogP3.08
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)-2-pyridinyl]-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)-2-pyridinyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 166132274) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](COCc1cc2n(n1)CCN(c1ccc(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)-2-pyridinyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is ZKYBQGCJIPQWAL-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F6N7O3/c1-11(30-14-8-29-31-18(35)17(14)21(25,26)27)9-37-10-13-6-15-19(36)33(4-5-34(15)32-13)16-3-2-12(7-28-16)20(22,23)24/h2-3,6-8,11H,4-5,9-10H2,1H3,(H2,30,31,35)/t11-/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)-2-pyridinyl]-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)-2-pyridinyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 531.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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)-2-pyridinyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 166132274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).