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

C32H28FN9O2 — CID 118538812

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

N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (PubChem CID 118538812) has the molecular formula C32H28FN9O2 and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
• PubChem CID: 118538812
• Molecular Formula: C32H28FN9O2
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.23
• IUPAC Name: N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
• SMILES: NC(=O)CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc5ccccc45)cn3n2)CC1
• InChI: InChI=1S/C32H28FN9O2/c33-21-7-5-20(6-8-21)30-31(41(19-36-30)22-12-15-40(16-13-22)17-27(34)43)26-9-10-29-37-28(18-42(29)39-26)38-32(44)24-11-14-35-25-4-2-1-3-23(24)25/h1-11,14,18-19,22H,12-13,15-17H2,(H2,34,43)(H,38,44)
• InChIKey: NBLHICOAIJOVDF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 136.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (CID 118538812) is N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

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

The canonical SMILES for N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is NC(=O)CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc5ccccc45)cn3n2)CC1.

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

The InChIKey is NBLHICOAIJOVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN9O2/c33-21-7-5-20(6-8-21)30-31(41(19-36-30)22-12-15-40(16-13-22)17-27(34)43)26-9-10-29-37-28(18-42(29)39-26)38-32(44)24-11-14-35-25-4-2-1-3-23(24)25/h1-11,14,18-19,22H,12-13,15-17H2,(H2,34,43)(H,38,44).

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

N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide has a molecular weight of 589.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118538812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).