ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene

C28H33FN6O — CID 144737940

About ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene

ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene (PubChem CID 144737940) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene.

Molecular Properties

• Compound Name: ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene
• PubChem CID: 144737940
• Molecular Formula: C28H33FN6O
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.27
• IUPAC Name: ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene
• SMILES: C=Cc1cnc(C(=O)N[C@H]2CCN(c3ccc4ncc(C)n4n3)C2)cc1C.CC.Fc1ccccc1
• InChI: InChI=1S/C20H22N6O.C6H5F.C2H6/c1-4-15-11-21-17(9-13(15)2)20(27)23-16-7-8-25(12-16)19-6-5-18-22-10-14(3)26(18)24-19;7-6-4-2-1-3-5-6;1-2/h4-6,9-11,16H,1,7-8,12H2,2-3H3,(H,23,27);1-5H;1-2H3/t16-;;/m0../s1
• InChIKey: PTKZXCHANGTGFO-SQKCAUCHSA-N
• XLogP: 5.24
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene?

The IUPAC name of ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene (CID 144737940) is ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene.

What is the SMILES notation for ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene?

The canonical SMILES for ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene is C=Cc1cnc(C(=O)N[C@H]2CCN(c3ccc4ncc(C)n4n3)C2)cc1C.CC.Fc1ccccc1.

What is the InChIKey of ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene?

The InChIKey is PTKZXCHANGTGFO-SQKCAUCHSA-N. The full InChI is InChI=1S/C20H22N6O.C6H5F.C2H6/c1-4-15-11-21-17(9-13(15)2)20(27)23-16-7-8-25(12-16)19-6-5-18-22-10-14(3)26(18)24-19;7-6-4-2-1-3-5-6;1-2/h4-6,9-11,16H,1,7-8,12H2,2-3H3,(H,23,27);1-5H;1-2H3/t16-;;/m0../s1.

What are the key properties of ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene?

ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene has a molecular weight of 488.61 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene is sourced from PubChem (CID 144737940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).