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

C25H31FN8O3 — CID 59624609

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

6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624609) has the molecular formula C25H31FN8O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624609
• Molecular Formula: C25H31FN8O3
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.25
• IUPAC Name: 6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: N[C@H](CO)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1
• InChI: InChI=1S/C25H31FN8O3/c26-22-10-17(7-8-28-22)32-25(37)20-12-29-24-19(30-15-5-6-15)11-23(33-34(20)24)31-16-3-1-14(2-4-16)9-21(36)18(27)13-35/h7-8,10-12,14-16,18,30,35H,1-6,9,13,27H2,(H,31,33)(H,28,32,37)/t14?,16?,18-/m1/s1
• InChIKey: KVQBBRUAOUKSMW-JFUPDXTOSA-N
• XLogP: 2.34
• TPSA: 159.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624609) is 6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is N[C@H](CO)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1.

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

The InChIKey is KVQBBRUAOUKSMW-JFUPDXTOSA-N. The full InChI is InChI=1S/C25H31FN8O3/c26-22-10-17(7-8-28-22)32-25(37)20-12-29-24-19(30-15-5-6-15)11-23(33-34(20)24)31-16-3-1-14(2-4-16)9-21(36)18(27)13-35/h7-8,10-12,14-16,18,30,35H,1-6,9,13,27H2,(H,31,33)(H,28,32,37)/t14?,16?,18-/m1/s1.

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

6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 2.34, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(3R)-3-amino-4-hydroxy-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).