2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate

C28H25F6N7O3 — CID 155729345

About 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate

2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate (PubChem CID 155729345) has the molecular formula C28H25F6N7O3 and a molecular weight of 621.54 g/mol. Its IUPAC name is 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate.

Molecular Properties

• Compound Name: 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate
• PubChem CID: 155729345
• Molecular Formula: C28H25F6N7O3
• Molecular Weight: 621.54 g/mol
• Exact Mass: 621.19
• IUPAC Name: 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate
• SMILES: C=N/N=C(\OCC(F)F)c1ccc(Cn2c(=O)oc3cc(-c4ccc(N5CCN(CC(F)(F)F)CC5)nc4)c(F)cc32)nc1
• InChI: InChI=1S/C28H25F6N7O3/c1-35-38-26(43-15-24(30)31)18-2-4-19(36-13-18)14-41-22-11-21(29)20(10-23(22)44-27(41)42)17-3-5-25(37-12-17)40-8-6-39(7-9-40)16-28(32,33)34/h2-5,10-13,24H,1,6-9,14-16H2/b38-26-
• InChIKey: IMMPQBRKGUIRGC-HBAMXUDRSA-N
• XLogP: 4.57
• TPSA: 101.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate?

The IUPAC name of 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate (CID 155729345) is 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate.

What is the SMILES notation for 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate?

The canonical SMILES for 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(Cn2c(=O)oc3cc(-c4ccc(N5CCN(CC(F)(F)F)CC5)nc4)c(F)cc32)nc1.

What is the InChIKey of 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate?

The InChIKey is IMMPQBRKGUIRGC-HBAMXUDRSA-N. The full InChI is InChI=1S/C28H25F6N7O3/c1-35-38-26(43-15-24(30)31)18-2-4-19(36-13-18)14-41-22-11-21(29)20(10-23(22)44-27(41)42)17-3-5-25(37-12-17)40-8-6-39(7-9-40)16-28(32,33)34/h2-5,10-13,24H,1,6-9,14-16H2/b38-26-.

What are the key properties of 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate?

2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate has a molecular weight of 621.54 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl (3Z)-6-[[5-fluoro-2-oxo-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-3-yl]methyl]-N-methylidenepyridine-3-carbohydrazonate is sourced from PubChem (CID 155729345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).