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

C28H28ClFN8O3 — CID 122658715

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

(4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 122658715) has the molecular formula C28H28ClFN8O3 and a molecular weight of 579.04 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid
• PubChem CID: 122658715
• Molecular Formula: C28H28ClFN8O3
• Molecular Weight: 579.04 g/mol
• Exact Mass: 578.20
• IUPAC Name: (4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid
• SMILES: O=C(Nc1ccncc1F)c1cnc2c(NC3CC3)cc(NC3CCC(N(C(=O)O)c4ccc(Cl)cc4)CC3)nn12
• InChI: InChI=1S/C28H28ClFN8O3/c29-16-1-7-19(8-2-16)37(28(40)41)20-9-5-18(6-10-20)34-25-13-23(33-17-3-4-17)26-32-15-24(38(26)36-25)27(39)35-22-11-12-31-14-21(22)30/h1-2,7-8,11-15,17-18,20,33H,3-6,9-10H2,(H,34,36)(H,40,41)(H,31,35,39)
• InChIKey: IBYHSYPZOMEYEB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 136.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.04
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid (CID 122658715) is (4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid.

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

The canonical SMILES for (4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid is O=C(Nc1ccncc1F)c1cnc2c(NC3CC3)cc(NC3CCC(N(C(=O)O)c4ccc(Cl)cc4)CC3)nn12.

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

The InChIKey is IBYHSYPZOMEYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O3/c29-16-1-7-19(8-2-16)37(28(40)41)20-9-5-18(6-10-20)34-25-13-23(33-17-3-4-17)26-32-15-24(38(26)36-25)27(39)35-22-11-12-31-14-21(22)30/h1-2,7-8,11-15,17-18,20,33H,3-6,9-10H2,(H,34,36)(H,40,41)(H,31,35,39).

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

(4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 579.04 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 122658715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).