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

C29H29ClFN7O2 — CID 59624829

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

6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624829) has the molecular formula C29H29ClFN7O2 and a molecular weight of 562.05 g/mol. Its IUPAC name is 6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624829
• Molecular Formula: C29H29ClFN7O2
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.21
• IUPAC Name: 6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: O=C(CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1)c1cccc(Cl)c1
• InChI: InChI=1S/C29H29ClFN7O2/c30-19-3-1-2-18(13-19)26(39)12-17-4-6-21(7-5-17)35-27-14-24(34-20-8-9-20)28-33-16-25(38(28)37-27)29(40)36-23-10-11-32-15-22(23)31/h1-3,10-11,13-17,20-21,34H,4-9,12H2,(H,35,37)(H,32,36,40)
• InChIKey: UDYVPLRZZRMPNT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 113.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
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-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624829) is 6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]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-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is O=C(CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1)c1cccc(Cl)c1.

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

The InChIKey is UDYVPLRZZRMPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O2/c30-19-3-1-2-18(13-19)26(39)12-17-4-6-21(7-5-17)35-27-14-24(34-20-8-9-20)28-33-16-25(38(28)37-27)29(40)36-23-10-11-32-15-22(23)31/h1-3,10-11,13-17,20-21,34H,4-9,12H2,(H,35,37)(H,32,36,40).

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

6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 562.05 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).