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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide

C105H136BCl3F4IN20O16- — CID 158365064

About 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide

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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide (PubChem CID 158365064) has the molecular formula C105H136BCl3F4IN20O16- and a molecular weight of 2254.43 g/mol. Its IUPAC name is 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide.

Molecular Properties

• Compound Name: 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide
• PubChem CID: 158365064
• Molecular Formula: C105H136BCl3F4IN20O16-
• Molecular Weight: 2254.43 g/mol
• Exact Mass: 2251.86
• IUPAC Name: 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(C(=O)O)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CNC(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.CNC(=O)C12CCC(Nc3cc(Cl)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.COC(=O)C12CCC(Nc3cc(Cl)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.[I-]
• InChI: InChI=1S/C29H34FN7O3.C21H30ClFN4O3.C21H29ClFN3O4.C20H27ClFN3O4.C14H16BN3O2.HI/c1-27(2,40)24(30)17-34-25(38)20-16-33-22(23-5-4-19-12-18(14-31)15-35-37(19)23)13-21(20)36-29-9-6-28(7-10-29,8-11-29)26(39)32-3;1-19(2,30)15(23)12-26-17(28)13-11-25-16(22)10-14(13)27-21-7-4-20(5-8-21,6-9-21)18(29)24-3;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;/h4-5,12-13,15-16,24,40H,6-11,17H2,1-3H3,(H,32,39)(H,33,36)(H,34,38);10-11,15,30H,4-9,12H2,1-3H3,(H,24,29)(H,25,27)(H,26,28);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/p-1/t24-,28?,29?;2*15-,20?,21?;14-,19?,20?;;/m1111../s1
• InChIKey: SCDJOVHUEYHCDD-IWTZBPKCSA-M
• XLogP: 11.11
• TPSA: 519.44 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.43
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide?

The IUPAC name of 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide (CID 158365064) is 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide.

What is the SMILES notation for 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide?

The canonical SMILES for 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(C(=O)O)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CNC(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.CNC(=O)C12CCC(Nc3cc(Cl)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.COC(=O)C12CCC(Nc3cc(Cl)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.[I-].

What is the InChIKey of 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide?

The InChIKey is SCDJOVHUEYHCDD-IWTZBPKCSA-M. The full InChI is InChI=1S/C29H34FN7O3.C21H30ClFN4O3.C21H29ClFN3O4.C20H27ClFN3O4.C14H16BN3O2.HI/c1-27(2,40)24(30)17-34-25(38)20-16-33-22(23-5-4-19-12-18(14-31)15-35-37(19)23)13-21(20)36-29-9-6-28(7-10-29,8-11-29)26(39)32-3;1-19(2,30)15(23)12-26-17(28)13-11-25-16(22)10-14(13)27-21-7-4-20(5-8-21,6-9-21)18(29)24-3;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;/h4-5,12-13,15-16,24,40H,6-11,17H2,1-3H3,(H,32,39)(H,33,36)(H,34,38);10-11,15,30H,4-9,12H2,1-3H3,(H,24,29)(H,25,27)(H,26,28);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/p-1/t24-,28?,29?;2*15-,20?,21?;14-,19?,20?;;/m1111../s1.

What are the key properties of 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide?

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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide has a molecular weight of 2254.43 g/mol, XLogP of 11.11, 30 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;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;iodide is sourced from PubChem (CID 158365064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).