benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

C27H27F7N8O2 — CID 170550912

About benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 170550912) has the molecular formula C27H27F7N8O2 and a molecular weight of 628.55 g/mol. Its IUPAC name is benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• PubChem CID: 170550912
• Molecular Formula: C27H27F7N8O2
• Molecular Weight: 628.55 g/mol
• Exact Mass: 628.21
• IUPAC Name: benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• SMILES: O=C(N[C@H](c1cn2ncc(C(CC(F)F)c3nnnn3CC(F)(F)F)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1
• InChI: InChI=1S/C27H27F7N8O2/c28-21(29)11-19(24-38-39-40-42(24)15-27(32,33)34)18-10-22-36-20(13-41(22)35-12-18)23(17-6-8-26(30,31)9-7-17)37-25(43)44-14-16-4-2-1-3-5-16/h1-5,10,12-13,17,19,21,23H,6-9,11,14-15H2,(H,37,43)/t19?,23-/m0/s1
• InChIKey: VPXQCSHPBVBSIG-BVHINDKJSA-N
• XLogP: 5.86
• TPSA: 112.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The IUPAC name of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 170550912) is benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is O=C(N[C@H](c1cn2ncc(C(CC(F)F)c3nnnn3CC(F)(F)F)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The InChIKey is VPXQCSHPBVBSIG-BVHINDKJSA-N. The full InChI is InChI=1S/C27H27F7N8O2/c28-21(29)11-19(24-38-39-40-42(24)15-27(32,33)34)18-10-22-36-20(13-41(22)35-12-18)23(17-6-8-26(30,31)9-7-17)37-25(43)44-14-16-4-2-1-3-5-16/h1-5,10,12-13,17,19,21,23H,6-9,11,14-15H2,(H,37,43)/t19?,23-/m0/s1.

What are the key properties of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 628.55 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 170550912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).