benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

C27H28F7N5O2S — CID 170550904

About benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 170550904) has the molecular formula C27H28F7N5O2S and a molecular weight of 619.61 g/mol. Its IUPAC name is benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• PubChem CID: 170550904
• Molecular Formula: C27H28F7N5O2S
• Molecular Weight: 619.61 g/mol
• Exact Mass: 619.19
• IUPAC Name: benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• SMILES: O=C(N[C@H](c1cn2ncc(C(CC(F)F)C(=S)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1
• InChI: InChI=1S/C27H28F7N5O2S/c28-21(29)11-19(24(42)35-15-27(32,33)34)18-10-22-37-20(13-39(22)36-12-18)23(17-6-8-26(30,31)9-7-17)38-25(40)41-14-16-4-2-1-3-5-16/h1-5,10,12-13,17,19,21,23H,6-9,11,14-15H2,(H,35,42)(H,38,40)/t19?,23-/m0/s1
• InChIKey: NNZHYELAUMUUGS-BVHINDKJSA-N
• XLogP: 6.74
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.61
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The IUPAC name of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 170550904) is benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is O=C(N[C@H](c1cn2ncc(C(CC(F)F)C(=S)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The InChIKey is NNZHYELAUMUUGS-BVHINDKJSA-N. The full InChI is InChI=1S/C27H28F7N5O2S/c28-21(29)11-19(24(42)35-15-27(32,33)34)18-10-22-37-20(13-39(22)36-12-18)23(17-6-8-26(30,31)9-7-17)38-25(40)41-14-16-4-2-1-3-5-16/h1-5,10,12-13,17,19,21,23H,6-9,11,14-15H2,(H,35,42)(H,38,40)/t19?,23-/m0/s1.

What are the key properties of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 619.61 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 170550904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).