2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde

C27H32F3N3O4 — CID 174367870

IUPAC2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde
SMILESCCCCC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC(F)(F)F)c3)C(CC)CC2C=O)cc1
InChIInChI=1S/C27H32F3N3O4/c1-4-6-7-22(35)18-8-10-19(11-9-18)26(31)33-21(16-34)14-17(5-2)25(32-33)20-12-13-23(36-3)24(15-20)37-27(28,29)30/h8-13,15-17,21,26H,4-7,14,31H2,1-3H3
InChIKeyUHLUODAKZCAIGJ-UHFFFAOYSA-N
MW519.56 g/mol
LogP5.63
Rot. Bonds11

About 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde

2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde (PubChem CID 174367870) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde.

Molecular Properties

Compound Name2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde
PubChem CID174367870
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde
SMILESCCCCC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC(F)(F)F)c3)C(CC)CC2C=O)cc1
InChIInChI=1S/C27H32F3N3O4/c1-4-6-7-22(35)18-8-10-19(11-9-18)26(31)33-21(16-34)14-17(5-2)25(32-33)20-12-13-23(36-3)24(15-20)37-27(28,29)30/h8-13,15-17,21,26H,4-7,14,31H2,1-3H3
InChIKeyUHLUODAKZCAIGJ-UHFFFAOYSA-N
XLogP5.63
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The IUPAC name of 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde (CID 174367870) is 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde.
What is the SMILES notation for 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The canonical SMILES for 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde is CCCCC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC(F)(F)F)c3)C(CC)CC2C=O)cc1.
What is the InChIKey of 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The InChIKey is UHLUODAKZCAIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-4-6-7-22(35)18-8-10-19(11-9-18)26(31)33-21(16-34)14-17(5-2)25(32-33)20-12-13-23(36-3)24(15-20)37-27(28,29)30/h8-13,15-17,21,26H,4-7,14,31H2,1-3H3.
What are the key properties of 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde has a molecular weight of 519.56 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-pentanoylphenyl)methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde is sourced from PubChem (CID 174367870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).