ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate

C23H26F4N6O4 — CID 170550933

About ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate

ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate (PubChem CID 170550933) has the molecular formula C23H26F4N6O4 and a molecular weight of 526.49 g/mol. Its IUPAC name is ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate
• PubChem CID: 170550933
• Molecular Formula: C23H26F4N6O4
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.20
• IUPAC Name: ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate
• SMILES: CCOC(=O)C(CC(F)F)c1cnn2cc([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C23H26F4N6O4/c1-3-36-22(35)15(9-17(24)25)14-8-18-29-16(11-33(18)28-10-14)20(13-4-6-23(26,27)7-5-13)30-21(34)19-12(2)31-37-32-19/h8,10-11,13,15,17,20H,3-7,9H2,1-2H3,(H,30,34)/t15?,20-/m0/s1
• InChIKey: KTAJFRZTROLIOQ-MBABXSBOSA-N
• XLogP: 4.02
• TPSA: 124.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate?

The IUPAC name of ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate (CID 170550933) is ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate.

What is the SMILES notation for ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate?

The canonical SMILES for ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate is CCOC(=O)C(CC(F)F)c1cnn2cc([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1.

What is the InChIKey of ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate?

The InChIKey is KTAJFRZTROLIOQ-MBABXSBOSA-N. The full InChI is InChI=1S/C23H26F4N6O4/c1-3-36-22(35)15(9-17(24)25)14-8-18-29-16(11-33(18)28-10-14)20(13-4-6-23(26,27)7-5-13)30-21(34)19-12(2)31-37-32-19/h8,10-11,13,15,17,20H,3-7,9H2,1-2H3,(H,30,34)/t15?,20-/m0/s1.

What are the key properties of ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate?

ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate has a molecular weight of 526.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate is sourced from PubChem (CID 170550933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).