6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C30H33FN8O2 — CID 59624523

About 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624523) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624523
• Molecular Formula: C30H33FN8O2
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.27
• IUPAC Name: 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: N[C@H](C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1)c1ccccc1
• InChI: InChI=1S/C30H33FN8O2/c31-22-16-33-13-12-23(22)37-30(41)25-17-34-29-24(35-20-10-11-20)15-27(38-39(25)29)36-21-8-6-18(7-9-21)14-26(40)28(32)19-4-2-1-3-5-19/h1-5,12-13,15-18,20-21,28,35H,6-11,14,32H2,(H,36,38)(H,33,37,41)/t18?,21?,28-/m0/s1
• InChIKey: YBDOADIEUDOBSW-RYSAYUGBSA-N
• XLogP: 4.72
• TPSA: 139.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624523) is 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is N[C@H](C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1)c1ccccc1.

What is the InChIKey of 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is YBDOADIEUDOBSW-RYSAYUGBSA-N. The full InChI is InChI=1S/C30H33FN8O2/c31-22-16-33-13-12-23(22)37-30(41)25-17-34-29-24(35-20-10-11-20)15-27(38-39(25)29)36-21-8-6-18(7-9-21)14-26(40)28(32)19-4-2-1-3-5-19/h1-5,12-13,15-18,20-21,28,35H,6-11,14,32H2,(H,36,38)(H,33,37,41)/t18?,21?,28-/m0/s1.

What are the key properties of 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(3S)-3-amino-2-oxo-3-phenylpropyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).