bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide

C87H99BCl3F4IN25O16S4- — CID 160761027

About bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide

bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide (PubChem CID 160761027) has the molecular formula C87H99BCl3F4IN25O16S4- and a molecular weight of 2199.24 g/mol. Its IUPAC name is bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-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: bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide
• PubChem CID: 160761027
• Molecular Formula: C87H99BCl3F4IN25O16S4-
• Molecular Weight: 2199.24 g/mol
• Exact Mass: 2196.47
• IUPAC Name: bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide
• SMILES: CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CNC(=O)c1csc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.CNC(=O)c1csc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.CNC(=O)c1csc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.CO.COC(=O)c1csc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.[I-]
• InChI: InChI=1S/C24H23FN8O3S.2C16H19ClFN5O3S.C16H18ClFN4O4S.C14H16BN3O2.CH4O.HI/c1-24(2,36)20(25)11-29-21(34)15-10-28-17(19-5-4-14-6-13(8-26)9-30-33(14)19)7-16(15)31-23-32-18(12-37-23)22(35)27-3;2*1-16(2,26)11(18)6-21-13(24)8-5-20-12(17)4-9(8)22-15-23-10(7-27-15)14(25)19-3;1-16(2,25)11(18)6-20-13(23)8-5-19-12(17)4-9(8)21-15-22-10(7-27-15)14(24)26-3;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-2;/h4-7,9-10,12,20,36H,11H2,1-3H3,(H,27,35)(H,29,34)(H,28,31,32);2*4-5,7,11,26H,6H2,1-3H3,(H,19,25)(H,21,24)(H,20,22,23);4-5,7,11,25H,6H2,1-3H3,(H,20,23)(H,19,21,22);5-7,9H,1-4H3;2H,1H3;1H/p-1/t20-;3*11-;;;/m1111.../s1
• InChIKey: KSNTWUQGNPACMU-JVWBWDNPSA-M
• XLogP: 7.61
• TPSA: 583.03 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2199.24
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

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 bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-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 bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide (CID 160761027) is bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-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 bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-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 bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide is CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CNC(=O)c1csc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.CNC(=O)c1csc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.CNC(=O)c1csc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.CO.COC(=O)c1csc(Nc2cc(Cl)ncc2C(=O)NC[C@@H](F)C(C)(C)O)n1.[I-].

What is the InChIKey of bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide?

The InChIKey is KSNTWUQGNPACMU-JVWBWDNPSA-M. The full InChI is InChI=1S/C24H23FN8O3S.2C16H19ClFN5O3S.C16H18ClFN4O4S.C14H16BN3O2.CH4O.HI/c1-24(2,36)20(25)11-29-21(34)15-10-28-17(19-5-4-14-6-13(8-26)9-30-33(14)19)7-16(15)31-23-32-18(12-37-23)22(35)27-3;2*1-16(2,26)11(18)6-21-13(24)8-5-20-12(17)4-9(8)22-15-23-10(7-27-15)14(25)19-3;1-16(2,25)11(18)6-20-13(23)8-5-19-12(17)4-9(8)21-15-22-10(7-27-15)14(24)26-3;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-2;/h4-7,9-10,12,20,36H,11H2,1-3H3,(H,27,35)(H,29,34)(H,28,31,32);2*4-5,7,11,26H,6H2,1-3H3,(H,19,25)(H,21,24)(H,20,22,23);4-5,7,11,25H,6H2,1-3H3,(H,20,23)(H,19,21,22);5-7,9H,1-4H3;2H,1H3;1H/p-1/t20-;3*11-;;;/m1111.../s1.

What are the key properties of bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-carboxylate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide?

bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-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 2199.24 g/mol, XLogP of 7.61, 30 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide);2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-N-methyl-1,3-thiazole-4-carboxamide;methanol;methyl 2-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1,3-thiazole-4-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 160761027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).