diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

C25H26F3N3O5 — CID 59000814

IUPACdiethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CC(F)(F)F
InChIInChI=1S/C25H26F3N3O5/c1-3-35-23(32)20-18(15-25(26,27)28)31-22(21(20)24(33)36-4-2)17(16-8-6-5-7-9-16)14-19(29-31)30-10-12-34-13-11-30/h5-9,14H,3-4,10-13,15H2,1-2H3
InChIKeyCWSNIWZHSHXGHZ-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.30
Rot. Bonds7

About diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (PubChem CID 59000814) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
PubChem CID59000814
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Namediethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CC(F)(F)F
InChIInChI=1S/C25H26F3N3O5/c1-3-35-23(32)20-18(15-25(26,27)28)31-22(21(20)24(33)36-4-2)17(16-8-6-5-7-9-16)14-19(29-31)30-10-12-34-13-11-30/h5-9,14H,3-4,10-13,15H2,1-2H3
InChIKeyCWSNIWZHSHXGHZ-UHFFFAOYSA-N
XLogP4.30
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 7-[(dimethylamino)methyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 59000760
diethyl 7-[3-(dimethylamino)propyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 52942592
diethyl 7-[4-[bis(methylsulfonyl)amino]phenyl]-2-morpholin-4-yl-4-phenylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 59000799
ethyl 2-(2-amino-2-oxoethyl)sulfanyl-6-morpholin-4-yl-4-phenylpyridine-3-carboxylate
CID 135564031
4-[5,6-bis(ethoxymethyl)-4-phenyl-7-propylpyrrolo[1,2-b]pyridazin-2-yl]morpholine
CID 59000813
ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
CID 142901895
ethyl 2-methyl-4-morpholin-4-yl-6-(trifluoromethyl)benzoate
CID 86699744
ethyl 5-morpholin-4-yl-7-(3-phenylpyrazol-1-yl)imidazo[1,2-a]pyrimidine-2-carboxylate
CID 166155984
ethyl 3-[(4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoate
CID 90833267
ethyl 2-morpholin-4-yl-4-(trifluoromethyl)benzoate
CID 126483070
ethyl 3-morpholin-4-yl-1,1-dioxo-1-benzothiophene-2-carboxylate
CID 16767308
ethyl 5-hydroxy-8-(4-morpholin-4-ylphenyl)-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 54735700

Frequently Asked Questions

What is the IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The IUPAC name of diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate (CID 59000814) is diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CC(F)(F)F.
What is the InChIKey of diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
The InChIKey is CWSNIWZHSHXGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-3-35-23(32)20-18(15-25(26,27)28)31-22(21(20)24(33)36-4-2)17(16-8-6-5-7-9-16)14-19(29-31)30-10-12-34-13-11-30/h5-9,14H,3-4,10-13,15H2,1-2H3.
What are the key properties of diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate?
diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate has a molecular weight of 505.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate is sourced from PubChem (CID 59000814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).