[1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+)

C23H21F4N5NiO4S — CID 167497019

About [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+)

[1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+) (PubChem CID 167497019) has the molecular formula C23H21F4N5NiO4S and a molecular weight of 598.20 g/mol. Its IUPAC name is [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+).

Molecular Properties

• Compound Name: [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+)
• PubChem CID: 167497019
• Molecular Formula: C23H21F4N5NiO4S
• Molecular Weight: 598.20 g/mol
• Exact Mass: 597.06
• IUPAC Name: [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+)
• SMILES: Cn1ncc2cccc(N(Cc3ccc([CH-]OC(=[N-])C(F)(F)F)cc3F)C(=O)N3CCS(=O)(=O)CC3)c21.[Ni+2]
• InChI: InChI=1S/C23H21F4N5O4S.Ni/c1-30-20-16(12-29-30)3-2-4-19(20)32(22(33)31-7-9-37(34,35)10-8-31)13-17-6-5-15(11-18(17)24)14-36-21(28)23(25,26)27;/h2-6,11-12,14H,7-10,13H2,1H3;/q-2;+2
• InChIKey: ZDQGQRUJBAZUKJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 107.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.20
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+)?

The IUPAC name of [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+) (CID 167497019) is [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+).

What is the SMILES notation for [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+)?

The canonical SMILES for [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+) is Cn1ncc2cccc(N(Cc3ccc([CH-]OC(=[N-])C(F)(F)F)cc3F)C(=O)N3CCS(=O)(=O)CC3)c21.[Ni+2].

What is the InChIKey of [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+)?

The InChIKey is ZDQGQRUJBAZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O4S.Ni/c1-30-20-16(12-29-30)3-2-4-19(20)32(22(33)31-7-9-37(34,35)10-8-31)13-17-6-5-15(11-18(17)24)14-36-21(28)23(25,26)27;/h2-6,11-12,14H,7-10,13H2,1H3;/q-2;+2.

What are the key properties of [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+)?

[1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+) has a molecular weight of 598.20 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-(1-methylindazol-7-yl)amino]methyl]-3-fluorophenyl]methoxy]-2,2,2-trifluoroethylidene]azanide;nickel(2+) is sourced from PubChem (CID 167497019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).