4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one

C19H21F6N5O4S — CID 154826453

IUPAC4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H](COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)s2)C1)/N=C1\C=NNC(=O)C1C(F)(F)F
InChIInChI=1S/C19H21F6N5O4S/c1-10(28-12-6-27-29-16(32)15(12)19(23,24)25)9-33-5-3-14(31)30-4-2-11(8-30)34-17-26-7-13(35-17)18(20,21)22/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,29,32)/b28-12+/t10-,11?,15?/m0/s1
InChIKeyXHXMOPMWGCWYHA-WIVYNFBFSA-N
MW529.46 g/mol
LogP2.67
Rot. Bonds8

About 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 154826453) has the molecular formula C19H21F6N5O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID154826453
Molecular FormulaC19H21F6N5O4S
Molecular Weight529.46 g/mol
Exact Mass529.12
IUPAC Name4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H](COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)s2)C1)/N=C1\C=NNC(=O)C1C(F)(F)F
InChIInChI=1S/C19H21F6N5O4S/c1-10(28-12-6-27-29-16(32)15(12)19(23,24)25)9-33-5-3-14(31)30-4-2-11(8-30)34-17-26-7-13(35-17)18(20,21)22/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,29,32)/b28-12+/t10-,11?,15?/m0/s1
InChIKeyXHXMOPMWGCWYHA-WIVYNFBFSA-N
XLogP2.67
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 154826453) is 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)s2)C1)/N=C1\C=NNC(=O)C1C(F)(F)F.
What is the InChIKey of 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is XHXMOPMWGCWYHA-WIVYNFBFSA-N. The full InChI is InChI=1S/C19H21F6N5O4S/c1-10(28-12-6-27-29-16(32)15(12)19(23,24)25)9-33-5-3-14(31)30-4-2-11(8-30)34-17-26-7-13(35-17)18(20,21)22/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,29,32)/b28-12+/t10-,11?,15?/m0/s1.
What are the key properties of 4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 529.46 g/mol, XLogP of 2.67, 8 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-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]imino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 154826453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).