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

C26H30F3N3O4 — CID 174376900

IUPAC2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)C(C)C)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1
InChIInChI=1S/C26H30F3N3O4/c1-5-16-12-20(14-33)32(25(30)18-8-6-17(7-9-18)24(34)15(2)3)31-23(16)19-10-11-21(35-4)22(13-19)36-26(27,28)29/h6-11,13-16,20,25H,5,12,30H2,1-4H3
InChIKeyRDGMBEYDAPGHHD-UHFFFAOYSA-N
MW505.54 g/mol
LogP5.09
Rot. Bonds9

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

2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde (PubChem CID 174376900) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde.

Molecular Properties

Compound Name2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde
PubChem CID174376900
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)C(C)C)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1
InChIInChI=1S/C26H30F3N3O4/c1-5-16-12-20(14-33)32(25(30)18-8-6-17(7-9-18)24(34)15(2)3)31-23(16)19-10-11-21(35-4)22(13-19)36-26(27,28)29/h6-11,13-16,20,25H,5,12,30H2,1-4H3
InChIKeyRDGMBEYDAPGHHD-UHFFFAOYSA-N
XLogP5.09
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.09
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-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The IUPAC name of 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde (CID 174376900) is 2-[amino-[4-(2-methylpropanoyl)phenyl]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-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The canonical SMILES for 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde is CCC1CC(C=O)N(C(N)c2ccc(C(=O)C(C)C)cc2)N=C1c1ccc(OC)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The InChIKey is RDGMBEYDAPGHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-5-16-12-20(14-33)32(25(30)18-8-6-17(7-9-18)24(34)15(2)3)31-23(16)19-10-11-21(35-4)22(13-19)36-26(27,28)29/h6-11,13-16,20,25H,5,12,30H2,1-4H3.
What are the key properties of 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde has a molecular weight of 505.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-5-ethyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-3-carbaldehyde is sourced from PubChem (CID 174376900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).