4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H30F6N6O4 — CID 167192290

IUPAC4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(C)(COC[C@](C)(O)C(=O)N1CCN2c3ncc(C(F)(F)F)cc3CC[C@@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H30F6N6O4/c1-22(2,34-17-10-33-35-20(38)18(17)25(29,30)31)12-41-13-23(3,40)21(39)36-6-7-37-16(11-36)5-4-14-8-15(24(26,27)28)9-32-19(14)37/h8-10,16,40H,4-7,11-13H2,1-3H3,(H2,34,35,38)/t16-,23+/m1/s1
InChIKeyPVSZWVXOCORDBK-MWTRTKDXSA-N
MW592.54 g/mol
LogP2.82
Rot. Bonds7

About 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167192290) has the molecular formula C25H30F6N6O4 and a molecular weight of 592.54 g/mol. Its IUPAC name is 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167192290
Molecular FormulaC25H30F6N6O4
Molecular Weight592.54 g/mol
Exact Mass592.22
IUPAC Name4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(C)(COC[C@](C)(O)C(=O)N1CCN2c3ncc(C(F)(F)F)cc3CC[C@@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H30F6N6O4/c1-22(2,34-17-10-33-35-20(38)18(17)25(29,30)31)12-41-13-23(3,40)21(39)36-6-7-37-16(11-36)5-4-14-8-15(24(26,27)28)9-32-19(14)37/h8-10,16,40H,4-7,11-13H2,1-3H3,(H2,34,35,38)/t16-,23+/m1/s1
InChIKeyPVSZWVXOCORDBK-MWTRTKDXSA-N
XLogP2.82
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.54
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

4-[[(2S)-1-[3-[9-cyclopropyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170450659
4-[[(2S)-1-[3-oxo-3-[(11S)-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170428633
CID 174157246
CID 174157246
4-[[(2R)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192248
4-[[(2S)-1-[2-hydroxy-3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192754
4-[1-[3-oxo-3-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167242855
CID 174157244
CID 174157244
CID 174028457
CID 174028457
4-[[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]-3-phenylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192629
4-[(2S)-1-methoxy-3-[3-oxo-3-[(11S)-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 177382563
5-(difluoromethyl)-4-[1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-ylamino]-1H-pyridazin-6-one
CID 167192320
4-[[(2S)-1-[3-[(11R)-5-cyclopropyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192442

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167192290) is 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(C)(COC[C@](C)(O)C(=O)N1CCN2c3ncc(C(F)(F)F)cc3CC[C@@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is PVSZWVXOCORDBK-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H30F6N6O4/c1-22(2,34-17-10-33-35-20(38)18(17)25(29,30)31)12-41-13-23(3,40)21(39)36-6-7-37-16(11-36)5-4-14-8-15(24(26,27)28)9-32-19(14)37/h8-10,16,40H,4-7,11-13H2,1-3H3,(H2,34,35,38)/t16-,23+/m1/s1.
What are the key properties of 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 592.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167192290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).