zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide

C104H110BrCl5F12N22O11Zn — CID 172987834

About zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide

zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide (PubChem CID 172987834) has the molecular formula C104H110BrCl5F12N22O11Zn and a molecular weight of 2394.70 g/mol. Its IUPAC name is zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide.

Molecular Properties

• Compound Name: zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide
• PubChem CID: 172987834
• Molecular Formula: C104H110BrCl5F12N22O11Zn
• Molecular Weight: 2394.70 g/mol
• Exact Mass: 2388.55
• IUPAC Name: zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide
• SMILES: C.C.C.CC(C)(C)OC(=O)N1CCC(C(=O)N/C(=N\O)c2c(Cl)cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc23)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCO.Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(Br)c3n2)c1.N#Cc1c(Cl)cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.N/C(=N\O)c1c(Cl)cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.NOCl.[C-]#N.[C-]#N.[Zn+2]
• InChI: InChI=1S/C30H32ClF3N6O4.C19H15ClF3N5O.C19H12ClF3N4.C18H12BrClF3N3.C11H19NO4.C2H6O.2CN.3CH4.ClH2NO.Zn/c1-30(2,3)44-29(42)39-10-8-16(9-11-39)28(41)37-27(38-43)25-20(31)14-35-22-6-7-24(36-26(22)25)40-15-18(33)13-23(40)19-12-17(32)4-5-21(19)34;20-12-7-25-14-3-4-16(26-18(14)17(12)19(24)27-29)28-8-10(22)6-15(28)11-5-9(21)1-2-13(11)23;20-14-8-25-16-3-4-18(26-19(16)13(14)7-24)27-9-11(22)6-17(27)12-5-10(21)1-2-15(12)23;19-17-12(20)7-24-14-3-4-16(25-18(14)17)26-8-10(22)6-15(26)11-5-9(21)1-2-13(11)23;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-2-3;2*1-2;;;;1-3-2;/h4-7,12,14,16,18,23,43H,8-11,13,15H2,1-3H3,(H,37,38,41);1-5,7,10,15,29H,6,8H2,(H2,24,27);1-5,8,11,17H,6,9H2;1-5,7,10,15H,6,8H2;8H,4-7H2,1-3H3,(H,13,14);3H,2H2,1H3;;;3*1H4;2H2;/q;;;;;;2*-1;;;;;+2/t18-,23+;10-,15+;11-,17+;10-,15+;;;;;;;;;/m0000........./s1
• InChIKey: MKAUWYSVMRWQOV-LTUWKIHRSA-N
• XLogP: 23.88
• TPSA: 459.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.70
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide?

The IUPAC name of zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide (CID 172987834) is zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide.

What is the SMILES notation for zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide?

The canonical SMILES for zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide is C.C.C.CC(C)(C)OC(=O)N1CCC(C(=O)N/C(=N\O)c2c(Cl)cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc23)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCO.Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(Br)c3n2)c1.N#Cc1c(Cl)cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.N/C(=N\O)c1c(Cl)cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.NOCl.[C-]#N.[C-]#N.[Zn+2].

What is the InChIKey of zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide?

The InChIKey is MKAUWYSVMRWQOV-LTUWKIHRSA-N. The full InChI is InChI=1S/C30H32ClF3N6O4.C19H15ClF3N5O.C19H12ClF3N4.C18H12BrClF3N3.C11H19NO4.C2H6O.2CN.3CH4.ClH2NO.Zn/c1-30(2,3)44-29(42)39-10-8-16(9-11-39)28(41)37-27(38-43)25-20(31)14-35-22-6-7-24(36-26(22)25)40-15-18(33)13-23(40)19-12-17(32)4-5-21(19)34;20-12-7-25-14-3-4-16(26-18(14)17(12)19(24)27-29)28-8-10(22)6-15(28)11-5-9(21)1-2-13(11)23;20-14-8-25-16-3-4-18(26-19(16)13(14)7-24)27-9-11(22)6-17(27)12-5-10(21)1-2-15(12)23;19-17-12(20)7-24-14-3-4-16(25-18(14)17)26-8-10(22)6-15(26)11-5-9(21)1-2-13(11)23;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-2-3;2*1-2;;;;1-3-2;/h4-7,12,14,16,18,23,43H,8-11,13,15H2,1-3H3,(H,37,38,41);1-5,7,10,15,29H,6,8H2,(H2,24,27);1-5,8,11,17H,6,9H2;1-5,7,10,15H,6,8H2;8H,4-7H2,1-3H3,(H,13,14);3H,2H2,1H3;;;3*1H4;2H2;/q;;;;;;2*-1;;;;;+2/t18-,23+;10-,15+;11-,17+;10-,15+;;;;;;;;;/m0000........./s1.

What are the key properties of zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide?

zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide has a molecular weight of 2394.70 g/mol, XLogP of 23.88, 12 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;amino hypochlorite;8-bromo-7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine;tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N'-hydroxy-1,5-naphthyridine-4-carboximidamide;3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridine-4-carbonitrile;ethanol;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;dicyanide is sourced from PubChem (CID 172987834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).