Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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

C₉₃H₁₁₁BCl₄F₁₀IN₂₆O₁₀- — CID 159661359

About Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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

Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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 159661359) has the molecular formula C₉₃H₁₁₁BCl₄F₁₀IN₂₆O₁₀- and a molecular weight of 2222.59 g/mol. Its IUPAC name is bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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: Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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: 159661359
• Molecular Formula: C₉₃H₁₁₁BCl₄F₁₀IN₂₆O₁₀-
• Molecular Weight: 2222.59 g/mol
• Exact Mass: 2219.67
• IUPAC Name: bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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)cc1NC1CCC(c2cnn(C(F)F)n2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCC(c2cnn(C(F)F)n2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCC(c2cnn(C(F)F)n2)CC1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.[I-]
• InChI: InChI=1S/C28H30F3N9O2.2C20H26ClF3N6O2.C14H16BN3O2.C11H13Cl2FN2O2.HI/c1-28(2,42)25(29)15-34-26(41)20-13-33-22(24-8-7-19-9-16(11-32)12-35-39(19)24)10-21(20)37-18-5-3-17(4-6-18)23-14-36-40(38-23)27(30)31;2*1-20(2,32)16(22)10-26-18(31)13-8-25-17(21)7-14(13)28-12-5-3-11(4-6-12)15-9-27-30(29-15)19(23)24;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;/h7-10,12-14,17-18,25,27,42H,3-6,15H2,1-2H3,(H,33,37)(H,34,41);2*7-9,11-12,16,19,32H,3-6,10H2,1-2H3,(H,25,28)(H,26,31);5-7,9H,1-4H3;3-4,8,18H,5H2,1-2H3,(H,16,17);1H/p-1/t17?,18?,25-;2*11?,12?,16-;;8-;/m111.1./s1
• InChIKey: LBPUAXSBVZWURP-VCQDETFHSA-M
• XLogP: 12.37
• TPSA: 477.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2222.59
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	11
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 Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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 Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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 159661359) is bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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 Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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 Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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)cc1NC1CCC(c2cnn(C(F)F)n2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCC(c2cnn(C(F)F)n2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCC(c2cnn(C(F)F)n2)CC1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.[I-].

What is the InChIKey of Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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 LBPUAXSBVZWURP-VCQDETFHSA-M. The full InChI is InChI=1S/C28H30F3N9O2.2C20H26ClF3N6O2.C14H16BN3O2.C11H13Cl2FN2O2.HI/c1-28(2,42)25(29)15-34-26(41)20-13-33-22(24-8-7-19-9-16(11-32)12-35-39(19)24)10-21(20)37-18-5-3-17(4-6-18)23-14-36-40(38-23)27(30)31;2*1-20(2,32)16(22)10-26-18(31)13-8-25-17(21)7-14(13)28-12-5-3-11(4-6-12)15-9-27-30(29-15)19(23)24;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;/h7-10,12-14,17-18,25,27,42H,3-6,15H2,1-2H3,(H,33,37)(H,34,41);2*7-9,11-12,16,19,32H,3-6,10H2,1-2H3,(H,25,28)(H,26,31);5-7,9H,1-4H3;3-4,8,18H,5H2,1-2H3,(H,16,17);1H/p-1/t17?,18?,25-;2*11?,12?,16-;;8-;/m111.1./s1.

What are the key properties of Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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?

Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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 2222.59 g/mol, XLogP of 12.37, 30 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide);6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-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 159661359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159661359 — identifiers, structure, computed properties (public domain)

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