4-[(2S)-1-[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

C23H25F6N5O5 — CID 167242456

IUPAC4-[(2S)-1-[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
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H25F6N5O5/c1-13(39-17-10-31-32-21(36)19(17)23(27,28)29)12-37-6-3-18(35)33-4-5-34-15(11-33)2-7-38-16-8-14(22(24,25)26)9-30-20(16)34/h8-10,13,15H,2-7,11-12H2,1H3,(H,32,36)/t13-,15-/m0/s1
InChIKeyVNJNRVLJTOYNIN-ZFWWWQNUSA-N
MW565.47 g/mol
LogP2.88
Rot. Bonds7

About 4-[(2S)-1-[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

4-[(2S)-1-[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 (PubChem CID 167242456) has the molecular formula C23H25F6N5O5 and a molecular weight of 565.47 g/mol. Its IUPAC name is 4-[(2S)-1-[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.

Molecular Properties

Compound Name4-[(2S)-1-[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
PubChem CID167242456
Molecular FormulaC23H25F6N5O5
Molecular Weight565.47 g/mol
Exact Mass565.18
IUPAC Name4-[(2S)-1-[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
SMILESC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H25F6N5O5/c1-13(39-17-10-31-32-21(36)19(17)23(27,28)29)12-37-6-3-18(35)33-4-5-34-15(11-33)2-7-38-16-8-14(22(24,25)26)9-30-20(16)34/h8-10,13,15H,2-7,11-12H2,1H3,(H,32,36)/t13-,15-/m0/s1
InChIKeyVNJNRVLJTOYNIN-ZFWWWQNUSA-N
XLogP2.88
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(2S)-1-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[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?
The IUPAC name of 4-[(2S)-1-[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 167242456) is 4-[(2S)-1-[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.
What is the SMILES notation for 4-[(2S)-1-[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?
The canonical SMILES for 4-[(2S)-1-[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 is C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[(2S)-1-[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?
The InChIKey is VNJNRVLJTOYNIN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C23H25F6N5O5/c1-13(39-17-10-31-32-21(36)19(17)23(27,28)29)12-37-6-3-18(35)33-4-5-34-15(11-33)2-7-38-16-8-14(22(24,25)26)9-30-20(16)34/h8-10,13,15H,2-7,11-12H2,1H3,(H,32,36)/t13-,15-/m0/s1.
What are the key properties of 4-[(2S)-1-[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?
4-[(2S)-1-[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 has a molecular weight of 565.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[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 is sourced from PubChem (CID 167242456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).