tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

C27H36F4N6O4 — CID 175900221

About tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 175900221) has the molecular formula C27H36F4N6O4 and a molecular weight of 584.62 g/mol. Its IUPAC name is tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• PubChem CID: 175900221
• Molecular Formula: C27H36F4N6O4
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.27
• IUPAC Name: tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• SMILES: COC[C@H](c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H]2[C@H](CNC1=O)C2(F)F
• InChI: InChI=1S/C27H36F4N6O4/c1-25(2,3)41-24(39)35-22(15-5-7-26(28,29)8-6-15)19-13-37-21(34-19)9-16(10-33-37)20(14-40-4)36-12-18-17(27(18,30)31)11-32-23(36)38/h9-10,13,15,17-18,20,22H,5-8,11-12,14H2,1-4H3,(H,32,38)(H,35,39)/t17-,18+,20+,22-/m0/s1
• InChIKey: REQARJZXTXESPJ-IKLNAOFOSA-N
• XLogP: 4.71
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 175900221) is tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is COC[C@H](c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H]2[C@H](CNC1=O)C2(F)F.

What is the InChIKey of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The InChIKey is REQARJZXTXESPJ-IKLNAOFOSA-N. The full InChI is InChI=1S/C27H36F4N6O4/c1-25(2,3)41-24(39)35-22(15-5-7-26(28,29)8-6-15)19-13-37-21(34-19)9-16(10-33-37)20(14-40-4)36-12-18-17(27(18,30)31)11-32-23(36)38/h9-10,13,15,17-18,20,22H,5-8,11-12,14H2,1-4H3,(H,32,38)(H,35,39)/t17-,18+,20+,22-/m0/s1.

What are the key properties of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 584.62 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 175900221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).