N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide

C32H29FN8O2 — CID 118538831

About N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide

N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (PubChem CID 118538831) has the molecular formula C32H29FN8O2 and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
• PubChem CID: 118538831
• Molecular Formula: C32H29FN8O2
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.24
• IUPAC Name: N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCO)CC3)ccc2n1)c1ccnc2ccccc12
• InChI: InChI=1S/C32H29FN8O2/c33-22-7-5-21(6-8-22)30-31(40(20-35-30)23-12-15-39(16-13-23)17-18-42)27-9-10-29-36-28(19-41(29)38-27)37-32(43)25-11-14-34-26-4-2-1-3-24(25)26/h1-11,14,19-20,23,42H,12-13,15-18H2,(H,37,43)
• InChIKey: HPUMKYKYFKXGEC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 113.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?

The IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (CID 118538831) is N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?

The canonical SMILES for N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCO)CC3)ccc2n1)c1ccnc2ccccc12.

What is the InChIKey of N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?

The InChIKey is HPUMKYKYFKXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O2/c33-22-7-5-21(6-8-22)30-31(40(20-35-30)23-12-15-39(16-13-23)17-18-42)27-9-10-29-36-28(19-41(29)38-27)37-32(43)25-11-14-34-26-4-2-1-3-24(25)26/h1-11,14,19-20,23,42H,12-13,15-18H2,(H,37,43).

What are the key properties of N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?

N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118538831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).