bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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 — IUPAC name, SMILES, InChIKey & properties

Name: bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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 159641800) has the molecular formula C85H101BCl2F9IN21O8- and a molecular weight of 1924.49 g/mol. Its IUPAC name is bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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	159641800
Molecular Formula	C85H101BCl2F9IN21O8-
Molecular Weight	1924.49 g/mol
Exact Mass	1922.65
IUPAC Name	bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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(c2ccn(C(F)F)n2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCC(c2ccn(C(F)F)n2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCC(c2ccn(C(F)F)n2)CC1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.[I-]
InChI	InChI=1S/C29H31F3N8O2.2C21H27ClF3N5O2.C14H16BN3O2.HI/c1-29(2,42)26(30)16-35-27(41)21-15-34-24(25-8-7-20-11-17(13-33)14-36-40(20)25)12-23(21)37-19-5-3-18(4-6-19)22-9-10-39(38-22)28(31)32;21-21(2,32)17(23)11-27-19(31)14-10-26-18(22)9-16(14)28-13-5-3-12(4-6-13)15-7-8-30(29-15)20(24)25;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;/h7-12,14-15,18-19,26,28,42H,3-6,16H2,1-2H3,(H,34,37)(H,35,41);27-10,12-13,17,20,32H,3-6,11H2,1-2H3,(H,26,28)(H,27,31);5-7,9H,1-4H3;1H/p-1/t18?,19?,26-;2*12?,13?,17-;;/m111../s1
InChIKey	MLPZEVDIICSLHK-GCVYPDCNSA-M
XLogP	11.95
TPSA	376.85 Å²
H-Bond Donors	9
H-Bond Acceptors	26
Rotatable Bonds	26
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.49
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

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'}

Analyze bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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 159641800) is bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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(c2ccn(C(F)F)n2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCC(c2ccn(C(F)F)n2)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC1CCC(c2ccn(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-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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 MLPZEVDIICSLHK-GCVYPDCNSA-M. The full InChI is InChI=1S/C29H31F3N8O2.2C21H27ClF3N5O2.C14H16BN3O2.HI/c1-29(2,42)26(30)16-35-27(41)21-15-34-24(25-8-7-20-11-17(13-33)14-36-40(20)25)12-23(21)37-19-5-3-18(4-6-19)22-9-10-39(38-22)28(31)32;2*1-21(2,32)17(23)11-27-19(31)14-10-26-18(22)9-16(14)28-13-5-3-12(4-6-13)15-7-8-30(29-15)20(24)25;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;/h7-12,14-15,18-19,26,28,42H,3-6,16H2,1-2H3,(H,34,37)(H,35,41);2*7-10,12-13,17,20,32H,3-6,11H2,1-2H3,(H,26,28)(H,27,31);5-7,9H,1-4H3;1H/p-1/t18?,19?,26-;2*12?,13?,17-;;/m111../s1.

What are the key properties of bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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?

Where does this data come from?

All data for bis(6-chloro-4-[[4-[1-(difluoromethyl)pyrazol-3-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-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-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 159641800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).