3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

C33H29F3N4O — CID 24830845

IUPAC3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCC(C)C(C)(c1ccc(-c2cncc(OCc3ccccc3)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1
InChIInChI=1S/C33H29F3N4O/c1-22(2)32(3,30-15-11-25(19-38-30)29-14-16-31(40-39-29)33(34,35)36)27-12-9-24(10-13-27)26-17-28(20-37-18-26)41-21-23-7-5-4-6-8-23/h4-20,22H,21H2,1-3H3
InChIKeyXYNGRXGJSXCIJI-UHFFFAOYSA-N
MW554.62 g/mol
LogP8.16
Rot. Bonds8

About 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (PubChem CID 24830845) has the molecular formula C33H29F3N4O and a molecular weight of 554.62 g/mol. Its IUPAC name is 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
PubChem CID24830845
Molecular FormulaC33H29F3N4O
Molecular Weight554.62 g/mol
Exact Mass554.23
IUPAC Name3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCC(C)C(C)(c1ccc(-c2cncc(OCc3ccccc3)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1
InChIInChI=1S/C33H29F3N4O/c1-22(2)32(3,30-15-11-25(19-38-30)29-14-16-31(40-39-29)33(34,35)36)27-12-9-24(10-13-27)26-17-28(20-37-18-26)41-21-23-7-5-4-6-8-23/h4-20,22H,21H2,1-3H3
InChIKeyXYNGRXGJSXCIJI-UHFFFAOYSA-N
XLogP8.16
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (CID 24830845) is 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is CC(C)C(C)(c1ccc(-c2cncc(OCc3ccccc3)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1.
What is the InChIKey of 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is XYNGRXGJSXCIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O/c1-22(2)32(3,30-15-11-25(19-38-30)29-14-16-31(40-39-29)33(34,35)36)27-12-9-24(10-13-27)26-17-28(20-37-18-26)41-21-23-7-5-4-6-8-23/h4-20,22H,21H2,1-3H3.
What are the key properties of 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 554.62 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-methyl-2-[4-(5-phenylmethoxy-3-pyridinyl)phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 24830845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).