4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H23F5N8O2 — CID 174233070

IUPAC4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(COCc1cc2n(n1)CCN(c1ncc(C(C)(F)F)cn1)C2)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H23F5N8O2/c1-12(30-16-8-29-31-18(35)17(16)21(24,25)26)10-36-11-14-5-15-9-33(3-4-34(15)32-14)19-27-6-13(7-28-19)20(2,22)23/h5-8,12H,3-4,9-11H2,1-2H3,(H2,30,31,35)
InChIKeyFWJOAHRUAARVEK-UHFFFAOYSA-N
MW514.46 g/mol
LogP2.92
Rot. Bonds8

About 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 174233070) has the molecular formula C21H23F5N8O2 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID174233070
Molecular FormulaC21H23F5N8O2
Molecular Weight514.46 g/mol
Exact Mass514.19
IUPAC Name4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(COCc1cc2n(n1)CCN(c1ncc(C(C)(F)F)cn1)C2)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H23F5N8O2/c1-12(30-16-8-29-31-18(35)17(16)21(24,25)26)10-36-11-14-5-15-9-33(3-4-34(15)32-14)19-27-6-13(7-28-19)20(2,22)23/h5-8,12H,3-4,9-11H2,1-2H3,(H2,30,31,35)
InChIKeyFWJOAHRUAARVEK-UHFFFAOYSA-N
XLogP2.92
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

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]amino]-1H-pyridazin-6-one
CID 166132288
5-(trifluoromethyl)-4-[[(2S)-1-[[5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 166132382
4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231707
4-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfanylethoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358181
2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
CID 171579124
5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one
CID 175531236
4-[[(2S)-1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219283
5-(trifluoromethyl)-4-[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 166132284
4-[[(2S)-1-[(2R)-2-amino-4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219590
4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175531195
4-[[(2S)-1-[[3-chloro-5-[5-(trifluoromethyl)pyrazin-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 166132266
4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175531102

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 174233070) is 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COCc1cc2n(n1)CCN(c1ncc(C(C)(F)F)cn1)C2)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is FWJOAHRUAARVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N8O2/c1-12(30-16-8-29-31-18(35)17(16)21(24,25)26)10-36-11-14-5-15-9-33(3-4-34(15)32-14)19-27-6-13(7-28-19)20(2,22)23/h5-8,12H,3-4,9-11H2,1-2H3,(H2,30,31,35).
What are the key properties of 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 514.46 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 174233070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).