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

C21H19F9N8O2 — CID 166132267

IUPAC5-(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
SMILESC[C@@H](COCc1nn2c(c1C(F)(F)F)CN(c1ncc(C(F)(F)F)cn1)CC2)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H19F9N8O2/c1-10(34-12-6-33-35-17(39)16(12)21(28,29)30)8-40-9-13-15(20(25,26)27)14-7-37(2-3-38(14)36-13)18-31-4-11(5-32-18)19(22,23)24/h4-6,10H,2-3,7-9H2,1H3,(H2,34,35,39)/t10-/m0/s1
InChIKeyCFLUFOZNCDOKAC-JTQLQIEISA-N
MW586.42 g/mol
LogP3.85
Rot. Bonds7

About 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

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 (PubChem CID 166132267) has the molecular formula C21H19F9N8O2 and a molecular weight of 586.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID166132267
Molecular FormulaC21H19F9N8O2
Molecular Weight586.42 g/mol
Exact Mass586.15
IUPAC Name5-(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
SMILESC[C@@H](COCc1nn2c(c1C(F)(F)F)CN(c1ncc(C(F)(F)F)cn1)CC2)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H19F9N8O2/c1-10(34-12-6-33-35-17(39)16(12)21(28,29)30)8-40-9-13-15(20(25,26)27)14-7-37(2-3-38(14)36-13)18-31-4-11(5-32-18)19(22,23)24/h4-6,10H,2-3,7-9H2,1H3,(H2,34,35,39)/t10-/m0/s1
InChIKeyCFLUFOZNCDOKAC-JTQLQIEISA-N
XLogP3.85
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](COCc1nn2c(c1C(F)(F)F)CN(c1ncc(C(F)(F)F)cn1)CC2)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CFLUFOZNCDOKAC-JTQLQIEISA-N. The full InChI is InChI=1S/C21H19F9N8O2/c1-10(34-12-6-33-35-17(39)16(12)21(28,29)30)8-40-9-13-15(20(25,26)27)14-7-37(2-3-38(14)36-13)18-31-4-11(5-32-18)19(22,23)24/h4-6,10H,2-3,7-9H2,1H3,(H2,34,35,39)/t10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 586.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166132267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).