(4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate

C29H29ClFN7O3 — CID 59624751

About (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate

(4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate (PubChem CID 59624751) has the molecular formula C29H29ClFN7O3 and a molecular weight of 578.05 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate
• PubChem CID: 59624751
• Molecular Formula: C29H29ClFN7O3
• Molecular Weight: 578.05 g/mol
• Exact Mass: 577.20
• IUPAC Name: (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate
• SMILES: O=C(CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C29H29ClFN7O3/c30-18-3-9-21(10-4-18)41-27(39)13-17-1-5-20(6-2-17)35-26-14-24(34-19-7-8-19)28-33-16-25(38(28)37-26)29(40)36-23-11-12-32-15-22(23)31/h3-4,9-12,14-17,19-20,34H,1-2,5-8,13H2,(H,35,37)(H,32,36,40)
• InChIKey: PXSQGAFZEYDFBJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

The IUPAC name of (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate (CID 59624751) is (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate.

What is the SMILES notation for (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

The canonical SMILES for (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate is O=C(CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1)Oc1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

The InChIKey is PXSQGAFZEYDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O3/c30-18-3-9-21(10-4-18)41-27(39)13-17-1-5-20(6-2-17)35-26-14-24(34-19-7-8-19)28-33-16-25(38(28)37-26)29(40)36-23-11-12-32-15-22(23)31/h3-4,9-12,14-17,19-20,34H,1-2,5-8,13H2,(H,35,37)(H,32,36,40).

What are the key properties of (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

(4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 578.05 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 59624751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).