2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde

C27H33F2N3O4 — CID 174377598

IUPAC2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)C(C)(C)C)cc2)N=C1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C27H33F2N3O4/c1-6-16-13-20(15-33)32(25(30)18-9-7-17(8-10-18)24(34)27(2,3)4)31-23(16)19-11-12-21(35-5)22(14-19)36-26(28)29/h7-12,14-16,20,25-26H,6,13,30H2,1-5H3
InChIKeyGAKRQXQKFWZEAB-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.19
Rot. Bonds9

About 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde

2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde (PubChem CID 174377598) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde.

Molecular Properties

Compound Name2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
PubChem CID174377598
Molecular FormulaC27H33F2N3O4
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Name2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
SMILESCCC1CC(C=O)N(C(N)c2ccc(C(=O)C(C)(C)C)cc2)N=C1c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C27H33F2N3O4/c1-6-16-13-20(15-33)32(25(30)18-9-7-17(8-10-18)24(34)27(2,3)4)31-23(16)19-11-12-21(35-5)22(14-19)36-26(28)29/h7-12,14-16,20,25-26H,6,13,30H2,1-5H3
InChIKeyGAKRQXQKFWZEAB-UHFFFAOYSA-N
XLogP5.19
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.19
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-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The IUPAC name of 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde (CID 174377598) is 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde.
What is the SMILES notation for 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The canonical SMILES for 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde is CCC1CC(C=O)N(C(N)c2ccc(C(=O)C(C)(C)C)cc2)N=C1c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The InChIKey is GAKRQXQKFWZEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-6-16-13-20(15-33)32(25(30)18-9-7-17(8-10-18)24(34)27(2,3)4)31-23(16)19-11-12-21(35-5)22(14-19)36-26(28)29/h7-12,14-16,20,25-26H,6,13,30H2,1-5H3.
What are the key properties of 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde has a molecular weight of 501.57 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[4-(2,2-dimethylpropanoyl)phenyl]methyl]-6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde is sourced from PubChem (CID 174377598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).