(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid

C30H33FN6O5 — CID 72694406

About (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid

(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid (PubChem CID 72694406) has the molecular formula C30H33FN6O5 and a molecular weight of 576.63 g/mol. Its IUPAC name is (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid
• PubChem CID: 72694406
• Molecular Formula: C30H33FN6O5
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.25
• IUPAC Name: (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid
• SMILES: CN(Cc1cccc(F)c1)c1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1.O=C(O)CCCCC(=O)O
• InChI: InChI=1S/C24H23FN6O.C6H10O4/c1-29(14-16-3-2-4-18(25)11-16)23-10-9-22-27-13-21(31(22)28-23)17-5-7-20(8-6-17)30-15-19(26)12-24(30)32;7-5(8)3-1-2-4-6(9)10/h2-11,13,19H,12,14-15,26H2,1H3;1-4H2,(H,7,8)(H,9,10)/t19-;/m0./s1
• InChIKey: BQHPPNPYUMQTPW-FYZYNONXSA-N
• XLogP: 3.95
• TPSA: 154.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid?

The IUPAC name of (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid (CID 72694406) is (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid.

What is the SMILES notation for (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid?

The canonical SMILES for (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid is CN(Cc1cccc(F)c1)c1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1.O=C(O)CCCCC(=O)O.

What is the InChIKey of (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid?

The InChIKey is BQHPPNPYUMQTPW-FYZYNONXSA-N. The full InChI is InChI=1S/C24H23FN6O.C6H10O4/c1-29(14-16-3-2-4-18(25)11-16)23-10-9-22-27-13-21(31(22)28-23)17-5-7-20(8-6-17)30-15-19(26)12-24(30)32;7-5(8)3-1-2-4-6(9)10/h2-11,13,19H,12,14-15,26H2,1H3;1-4H2,(H,7,8)(H,9,10)/t19-;/m0./s1.

What are the key properties of (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid?

(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid has a molecular weight of 576.63 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid is sourced from PubChem (CID 72694406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).