4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H28F6N6O4 — CID 167192270

IUPAC4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H](COC1CCCN(C2CCN3c4ncc(C(F)(F)F)cc4OC[C@H]3C2)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H28F6N6O4/c1-13(34-17-10-33-35-22(38)20(17)25(29,30)31)11-40-18-3-2-5-37(23(18)39)15-4-6-36-16(8-15)12-41-19-7-14(24(26,27)28)9-32-21(19)36/h7,9-10,13,15-16,18H,2-6,8,11-12H2,1H3,(H2,34,35,38)/t13-,15?,16+,18?/m0/s1
InChIKeyDMAXYFTXBJVHIW-OBYFKMTLSA-N
MW590.53 g/mol
LogP3.44
Rot. Bonds6

About 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167192270) has the molecular formula C25H28F6N6O4 and a molecular weight of 590.53 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167192270
Molecular FormulaC25H28F6N6O4
Molecular Weight590.53 g/mol
Exact Mass590.21
IUPAC Name4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H](COC1CCCN(C2CCN3c4ncc(C(F)(F)F)cc4OC[C@H]3C2)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H28F6N6O4/c1-13(34-17-10-33-35-22(38)20(17)25(29,30)31)11-40-18-3-2-5-37(23(18)39)15-4-6-36-16(8-15)12-41-19-7-14(24(26,27)28)9-32-21(19)36/h7,9-10,13,15-16,18H,2-6,8,11-12H2,1H3,(H2,34,35,38)/t13-,15?,16+,18?/m0/s1
InChIKeyDMAXYFTXBJVHIW-OBYFKMTLSA-N
XLogP3.44
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167192270) is 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COC1CCCN(C2CCN3c4ncc(C(F)(F)F)cc4OC[C@H]3C2)C1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is DMAXYFTXBJVHIW-OBYFKMTLSA-N. The full InChI is InChI=1S/C25H28F6N6O4/c1-13(34-17-10-33-35-22(38)20(17)25(29,30)31)11-40-18-3-2-5-37(23(18)39)15-4-6-36-16(8-15)12-41-19-7-14(24(26,27)28)9-32-21(19)36/h7,9-10,13,15-16,18H,2-6,8,11-12H2,1H3,(H2,34,35,38)/t13-,15?,16+,18?/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 590.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-oxo-1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]piperidin-3-yl]oxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167192270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).