1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide

C94H93BCl4F4IN22O10S4- — CID 162167588

About 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide

1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide (PubChem CID 162167588) has the molecular formula C94H93BCl4F4IN22O10S4- and a molecular weight of 2174.71 g/mol. Its IUPAC name is 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide
• PubChem CID: 162167588
• Molecular Formula: C94H93BCl4F4IN22O10S4-
• Molecular Weight: 2174.71 g/mol
• Exact Mass: 2171.42
• IUPAC Name: 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;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(-c2ccc3cc(C#N)cnn23)cc1Nc1nc2ccccc2s1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Nc1nc2ccccc2s1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Nc1nc2ccccc2s1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Nc1nc2ccccc2s1.[I-]
• InChI: InChI=1S/C26H22FN7O2S.2C18H18ClFN4O2S.C14H16BN3O2.C11H13Cl2FN2O2.C7H6N2S.HI/c1-26(2,36)23(27)14-30-24(35)17-13-29-20(21-8-7-16-9-15(11-28)12-31-34(16)21)10-19(17)33-25-32-18-5-3-4-6-22(18)37-25;2*1-18(2,26)14(20)9-22-16(25)10-8-21-15(19)7-12(10)24-17-23-11-5-3-4-6-13(11)27-17;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-11(2,18)8(14)5-16-10(17)6-4-15-9(13)3-7(6)12;8-7-9-5-3-1-2-4-6(5)10-7;/h3-10,12-13,23,36H,14H2,1-2H3,(H,30,35)(H,29,32,33);2*3-8,14,26H,9H2,1-2H3,(H,22,25)(H,21,23,24);5-7,9H,1-4H3;3-4,8,18H,5H2,1-2H3,(H,16,17);1-4H,(H2,8,9);1H/p-1/t23-;2*14-;;8-;;/m111.1../s1
• InChIKey: CYYDQHWZKOFTGG-SAFDQYPYSA-M
• XLogP: 14.93
• TPSA: 463.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.71
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

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 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide?

The IUPAC name of 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide (CID 162167588) is 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;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 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide?

The canonical SMILES for 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;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(-c2ccc3cc(C#N)cnn23)cc1Nc1nc2ccccc2s1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Nc1nc2ccccc2s1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Nc1nc2ccccc2s1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Nc1nc2ccccc2s1.[I-].

What is the InChIKey of 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide?

The InChIKey is CYYDQHWZKOFTGG-SAFDQYPYSA-M. The full InChI is InChI=1S/C26H22FN7O2S.2C18H18ClFN4O2S.C14H16BN3O2.C11H13Cl2FN2O2.C7H6N2S.HI/c1-26(2,36)23(27)14-30-24(35)17-13-29-20(21-8-7-16-9-15(11-28)12-31-34(16)21)10-19(17)33-25-32-18-5-3-4-6-22(18)37-25;2*1-18(2,26)14(20)9-22-16(25)10-8-21-15(19)7-12(10)24-17-23-11-5-3-4-6-13(11)27-17;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-11(2,18)8(14)5-16-10(17)6-4-15-9(13)3-7(6)12;8-7-9-5-3-1-2-4-6(5)10-7;/h3-10,12-13,23,36H,14H2,1-2H3,(H,30,35)(H,29,32,33);2*3-8,14,26H,9H2,1-2H3,(H,22,25)(H,21,23,24);5-7,9H,1-4H3;3-4,8,18H,5H2,1-2H3,(H,16,17);1-4H,(H2,8,9);1H/p-1/t23-;2*14-;;8-;;/m111.1../s1.

What are the key properties of 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide?

1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;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 2174.71 g/mol, XLogP of 14.93, 24 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-amine;bis(4-(1,3-benzothiazol-2-ylamino)-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);4-(1,3-benzothiazol-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4,6-dichloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;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 162167588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).