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

C28H28ClFN8O2 — CID 68784245

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

6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 68784245) has the molecular formula C28H28ClFN8O2 and a molecular weight of 563.04 g/mol. Its IUPAC name is 6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 68784245
• Molecular Formula: C28H28ClFN8O2
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.20
• IUPAC Name: 6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: O=C(NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1)c1ccccc1Cl
• InChI: InChI=1S/C28H28ClFN8O2/c29-20-4-2-1-3-19(20)27(39)35-18-9-7-17(8-10-18)34-25-13-23(33-16-5-6-16)26-32-15-24(38(26)37-25)28(40)36-22-11-12-31-14-21(22)30/h1-4,11-18,33H,5-10H2,(H,34,37)(H,35,39)(H,31,36,40)
• InChIKey: VWWCXNKDQKOXPS-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 125.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	4.90
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 6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 68784245) is 6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is O=C(NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1)c1ccccc1Cl.

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

The InChIKey is VWWCXNKDQKOXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O2/c29-20-4-2-1-3-19(20)27(39)35-18-9-7-17(8-10-18)34-25-13-23(33-16-5-6-16)26-32-15-24(38(26)37-25)28(40)36-22-11-12-31-14-21(22)30/h1-4,11-18,33H,5-10H2,(H,34,37)(H,35,39)(H,31,36,40).

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

6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 563.04 g/mol, XLogP of 4.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(2-chlorobenzoyl)amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 68784245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).