formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C20H21F3N4O6 — CID 171679045

IUPACformic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ncc(Nc2ccc(C3=NNC(=O)CC3C)cc2)cc1C(F)(F)F.O=CO.O=CO
InChIInChI=1S/C18H17F3N4O2.2CH2O2/c1-10-7-15(26)24-25-16(10)11-3-5-12(6-4-11)23-13-8-14(18(19,20)21)17(27-2)22-9-13;2*2-1-3/h3-6,8-10,23H,7H2,1-2H3,(H,24,26);2*1H,(H,2,3)
InChIKeyIHTGDLWJURHPEY-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.11
Rot. Bonds4

About formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 171679045) has the molecular formula C20H21F3N4O6 and a molecular weight of 470.40 g/mol. Its IUPAC name is formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Nameformic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID171679045
Molecular FormulaC20H21F3N4O6
Molecular Weight470.40 g/mol
Exact Mass470.14
IUPAC Nameformic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ncc(Nc2ccc(C3=NNC(=O)CC3C)cc2)cc1C(F)(F)F.O=CO.O=CO
InChIInChI=1S/C18H17F3N4O2.2CH2O2/c1-10-7-15(26)24-25-16(10)11-3-5-12(6-4-11)23-13-8-14(18(19,20)21)17(27-2)22-9-13;2*2-1-3/h3-6,8-10,23H,7H2,1-2H3,(H,24,26);2*1H,(H,2,3)
InChIKeyIHTGDLWJURHPEY-UHFFFAOYSA-N
XLogP3.11
TPSA150.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 171679045) is formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COc1ncc(Nc2ccc(C3=NNC(=O)CC3C)cc2)cc1C(F)(F)F.O=CO.O=CO.
What is the InChIKey of formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is IHTGDLWJURHPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2.2CH2O2/c1-10-7-15(26)24-25-16(10)11-3-5-12(6-4-11)23-13-8-14(18(19,20)21)17(27-2)22-9-13;2*2-1-3/h3-6,8-10,23H,7H2,1-2H3,(H,24,26);2*1H,(H,2,3).
What are the key properties of formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 470.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 171679045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).