2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine

C27H29F2N5O — CID 134564083

IUPAC2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2nc3c(C4CCN(Cc5ccc(F)cc5)CC4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C27H29F2N5O/c1-4-35-22-9-10-24(23(29)15-22)34-18(3)25-17(2)30-31-26(27(25)32-34)20-11-13-33(14-12-20)16-19-5-7-21(28)8-6-19/h5-10,15,20H,4,11-14,16H2,1-3H3
InChIKeyPSAUZLMCRORARS-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.49
Rot. Bonds6

About 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine

2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine (PubChem CID 134564083) has the molecular formula C27H29F2N5O and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
PubChem CID134564083
Molecular FormulaC27H29F2N5O
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2nc3c(C4CCN(Cc5ccc(F)cc5)CC4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C27H29F2N5O/c1-4-35-22-9-10-24(23(29)15-22)34-18(3)25-17(2)30-31-26(27(25)32-34)20-11-13-33(14-12-20)16-19-5-7-21(28)8-6-19/h5-10,15,20H,4,11-14,16H2,1-3H3
InChIKeyPSAUZLMCRORARS-UHFFFAOYSA-N
XLogP5.49
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(Azetidin-1-yl)-2-(4-ethoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
CID 56676649
6-(4-ethoxyphenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
CID 715493
7-chloro-2-(4-ethoxyphenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazine
CID 848991
6-(4-Ethoxy-phenyl)-1-(4-ethyl-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 9977389
1-Cyclopropyl-6-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 9996195
6-(4-Ethoxy-phenyl)-1,5,7-trimethyl-4-p-tolyl-6H-pyrrolo[3,4-d]pyridazine
CID 10022126
6-(4-Ethoxy-phenyl)-1-isobutyl-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10065679
6-(4-Ethoxy-phenyl)-1-(4-fluoro-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10068070
1-Cyclopentyl-6-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10089184
6-(4-Ethoxyphenyl)-1,5,7-trimethyl-4-pentylpyrrolo[3,4-D]pyridazine
CID 10089311
6-(4-Ethoxy-phenyl)-1-ethyl-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10357989
1-Cyclopentylmethyl-6-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10406422

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine (CID 134564083) is 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine is CCOc1ccc(-n2nc3c(C4CCN(Cc5ccc(F)cc5)CC4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The InChIKey is PSAUZLMCRORARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O/c1-4-35-22-9-10-24(23(29)15-22)34-18(3)25-17(2)30-31-26(27(25)32-34)20-11-13-33(14-12-20)16-19-5-7-21(28)8-6-19/h5-10,15,20H,4,11-14,16H2,1-3H3.
What are the key properties of 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine has a molecular weight of 477.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-fluorophenyl)-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 134564083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).