methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate

C25H26F3N3O6 — CID 174367383

IUPACmethyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O6/c1-4-14-11-18(13-32)31(23(29)16-7-5-15(6-8-16)22(33)24(34)36-3)30-21(14)17-9-10-19(35-2)20(12-17)37-25(26,27)28/h5-10,12-14,18,23H,4,11,29H2,1-3H3
InChIKeyQWQMVTVWYPPMGD-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.61
Rot. Bonds9

About methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate

methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate (PubChem CID 174367383) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate
PubChem CID174367383
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Namemethyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O6/c1-4-14-11-18(13-32)31(23(29)16-7-5-15(6-8-16)22(33)24(34)36-3)30-21(14)17-9-10-19(35-2)20(12-17)37-25(26,27)28/h5-10,12-14,18,23H,4,11,29H2,1-3H3
InChIKeyQWQMVTVWYPPMGD-UHFFFAOYSA-N
XLogP3.61
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate (CID 174367383) is methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate is CCC1CC(C=O)N(C(N)c2ccc(C(=O)C(=O)OC)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate?
The InChIKey is QWQMVTVWYPPMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O6/c1-4-14-11-18(13-32)31(23(29)16-7-5-15(6-8-16)22(33)24(34)36-3)30-21(14)17-9-10-19(35-2)20(12-17)37-25(26,27)28/h5-10,12-14,18,23H,4,11,29H2,1-3H3.
What are the key properties of methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate?
methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate has a molecular weight of 521.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 174367383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).