lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide

C106H135BCl3F4ILiN24O16S2- — CID 158813330

About lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide

lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide (PubChem CID 158813330) has the molecular formula C106H135BCl3F4ILiN24O16S2- and a molecular weight of 2392.54 g/mol. Its IUPAC name is lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide.

Molecular Properties

• Compound Name: lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide
• PubChem CID: 158813330
• Molecular Formula: C106H135BCl3F4ILiN24O16S2-
• Molecular Weight: 2392.54 g/mol
• Exact Mass: 2389.82
• IUPAC Name: lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(c3nncs3)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(C(=O)O)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(c3nncs3)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.COC(=O)C12CCC(Nc3cc(Cl)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.NNC=O.[I-].[Li+].[OH-]
• InChI: InChI=1S/C29H31FN8O2S.C21H27ClFN5O2S.C21H29ClFN3O4.C20H27ClFN3O4.C14H16BN3O2.CH4N2O.HI.Li.H2O/c1-27(2,40)24(30)16-33-25(39)20-15-32-22(23-4-3-19-11-18(13-31)14-35-38(19)23)12-21(20)36-29-8-5-28(6-9-29,7-10-29)26-37-34-17-41-26;1-19(2,30)15(23)11-25-17(29)13-10-24-16(22)9-14(13)27-21-6-3-20(4-7-21,5-8-21)18-28-26-12-31-18;1-19(2,29)15(23)12-25-17(27)13-11-24-16(22)10-14(13)26-21-7-4-20(5-8-21,6-9-21)18(28)30-3;1-18(2,29)14(22)11-24-16(26)12-10-23-15(21)9-13(12)25-20-6-3-19(4-7-20,5-8-20)17(27)28;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;2-3-1-4;;;/h3-4,11-12,14-15,17,24,40H,5-10,16H2,1-2H3,(H,32,36)(H,33,39);9-10,12,15,30H,3-8,11H2,1-2H3,(H,24,27)(H,25,29);10-11,15,29H,4-9,12H2,1-3H3,(H,24,26)(H,25,27);9-10,14,29H,3-8,11H2,1-2H3,(H,23,25)(H,24,26)(H,27,28);5-7,9H,1-4H3;1H,2H2,(H,3,4);1H;;1H2/q;;;;;;;+1;/p-2/t24-,28?,29?;2*15-,20?,21?;14-,19?,20?;;;;;/m1111...../s1
• InChIKey: CVEQTMBQUBESAR-GKZAAFMZSA-L
• XLogP: 8.65
• TPSA: 597.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2392.54
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide?

The IUPAC name of lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide (CID 158813330) is lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide.

What is the SMILES notation for lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide?

The canonical SMILES for lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(c3nncs3)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(C(=O)O)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(c3nncs3)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.COC(=O)C12CCC(Nc3cc(Cl)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.NNC=O.[I-].[Li+].[OH-].

What is the InChIKey of lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide?

The InChIKey is CVEQTMBQUBESAR-GKZAAFMZSA-L. The full InChI is InChI=1S/C29H31FN8O2S.C21H27ClFN5O2S.C21H29ClFN3O4.C20H27ClFN3O4.C14H16BN3O2.CH4N2O.HI.Li.H2O/c1-27(2,40)24(30)16-33-25(39)20-15-32-22(23-4-3-19-11-18(13-31)14-35-38(19)23)12-21(20)36-29-8-5-28(6-9-29,7-10-29)26-37-34-17-41-26;1-19(2,30)15(23)11-25-17(29)13-10-24-16(22)9-14(13)27-21-6-3-20(4-7-21,5-8-21)18-28-26-12-31-18;1-19(2,29)15(23)12-25-17(27)13-11-24-16(22)10-14(13)26-21-7-4-20(5-8-21,6-9-21)18(28)30-3;1-18(2,29)14(22)11-24-16(26)12-10-23-15(21)9-13(12)25-20-6-3-19(4-7-20,5-8-20)17(27)28;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;2-3-1-4;;;/h3-4,11-12,14-15,17,24,40H,5-10,16H2,1-2H3,(H,32,36)(H,33,39);9-10,12,15,30H,3-8,11H2,1-2H3,(H,24,27)(H,25,29);10-11,15,29H,4-9,12H2,1-3H3,(H,24,26)(H,25,27);9-10,14,29H,3-8,11H2,1-2H3,(H,23,25)(H,24,26)(H,27,28);5-7,9H,1-4H3;1H,2H2,(H,3,4);1H;;1H2/q;;;;;;;+1;/p-2/t24-,28?,29?;2*15-,20?,21?;14-,19?,20?;;;;;/m1111...../s1.

What are the key properties of lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide?

lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide has a molecular weight of 2392.54 g/mol, XLogP of 8.65, 31 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;formohydrazide;methyl 4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide is sourced from PubChem (CID 158813330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).