1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone

C30H33FN6O2 — CID 176967155

IUPAC1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone
SMILESCn1cc(C2(O)CCN(C(=O)Cc3ccc(-c4ccc(F)cc4)nn3)CC2)nc1-c1ccc(C(C)(C)C)cn1
InChIInChI=1S/C30H33FN6O2/c1-29(2,3)21-7-11-25(32-18-21)28-33-26(19-36(28)4)30(39)13-15-37(16-14-30)27(38)17-23-10-12-24(35-34-23)20-5-8-22(31)9-6-20/h5-12,18-19,39H,13-17H2,1-4H3
InChIKeyBJXKCIQHTROVGY-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.43
Rot. Bonds5

About 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone

1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone (PubChem CID 176967155) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone
PubChem CID176967155
Molecular FormulaC30H33FN6O2
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Name1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone
SMILESCn1cc(C2(O)CCN(C(=O)Cc3ccc(-c4ccc(F)cc4)nn3)CC2)nc1-c1ccc(C(C)(C)C)cn1
InChIInChI=1S/C30H33FN6O2/c1-29(2,3)21-7-11-25(32-18-21)28-33-26(19-36(28)4)30(39)13-15-37(16-14-30)27(38)17-23-10-12-24(35-34-23)20-5-8-22(31)9-6-20/h5-12,18-19,39H,13-17H2,1-4H3
InChIKeyBJXKCIQHTROVGY-UHFFFAOYSA-N
XLogP4.43
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone?
The IUPAC name of 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone (CID 176967155) is 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone is Cn1cc(C2(O)CCN(C(=O)Cc3ccc(-c4ccc(F)cc4)nn3)CC2)nc1-c1ccc(C(C)(C)C)cn1.
What is the InChIKey of 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone?
The InChIKey is BJXKCIQHTROVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-29(2,3)21-7-11-25(32-18-21)28-33-26(19-36(28)4)30(39)13-15-37(16-14-30)27(38)17-23-10-12-24(35-34-23)20-5-8-22(31)9-6-20/h5-12,18-19,39H,13-17H2,1-4H3.
What are the key properties of 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone?
1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone has a molecular weight of 528.63 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-tert-butyl-2-pyridinyl)-1-methylimidazol-4-yl]-4-hydroxypiperidin-1-yl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]ethanone is sourced from PubChem (CID 176967155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).