3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

C27H25F3N4O — CID 24830693

IUPAC3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C27H25F3N4O/c1-17(2)26(3,21-8-5-18(6-9-21)20-13-22(35-4)16-31-14-20)24-11-7-19(15-32-24)23-10-12-25(34-33-23)27(28,29)30/h5-17H,1-4H3
InChIKeyBNVQOOQPYYTKGR-UHFFFAOYSA-N
MW478.52 g/mol
LogP6.59
Rot. Bonds6

About 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (PubChem CID 24830693) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
PubChem CID24830693
Molecular FormulaC27H25F3N4O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C27H25F3N4O/c1-17(2)26(3,21-8-5-18(6-9-21)20-13-22(35-4)16-31-14-20)24-11-7-19(15-32-24)23-10-12-25(34-33-23)27(28,29)30/h5-17H,1-4H3
InChIKeyBNVQOOQPYYTKGR-UHFFFAOYSA-N
XLogP6.59
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (CID 24830693) is 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is COc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1.
What is the InChIKey of 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is BNVQOOQPYYTKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-17(2)26(3,21-8-5-18(6-9-21)20-13-22(35-4)16-31-14-20)24-11-7-19(15-32-24)23-10-12-25(34-33-23)27(28,29)30/h5-17H,1-4H3.
What are the key properties of 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 478.52 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 24830693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).