2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride

C61H70BCl4F3IN18O8- — CID 160668180

IUPAC2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NCC#N.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NCC#N.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Cl.N#CCN.[I-]
InChIInChI=1S/C21H20FN7O2.C14H16BN3O2.C13H16ClFN4O2.C11H13Cl2FN2O2.C2H4N2.ClH.HI/c1-21(2,31)19(22)12-27-20(30)15-11-26-17(8-16(15)25-6-5-23)18-4-3-14-7-13(9-24)10-28-29(14)18;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-13(2,21)10(15)7-19-12(20)8-6-18-11(14)5-9(8)17-4-3-16;1-11(2,18)8(14)5-16-10(17)6-4-15-9(13)3-7(6)12;3-1-2-4;;/h3-4,7-8,10-11,19,31H,6,12H2,1-2H3,(H,25,26)(H,27,30);5-7,9H,1-4H3;5-6,10,21H,4,7H2,1-2H3,(H,17,18)(H,19,20);3-4,8,18H,5H2,1-2H3,(H,16,17);1,3H2;2*1H/p-1/t19-;;10-;8-;;;/m1.11.../s1
InChIKeyZQJYFRLRACQKQW-DQWNTCDDSA-M
MW1519.87 g/mol
LogP4.18
Rot. Bonds18

About 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride

2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride (PubChem CID 160668180) has the molecular formula C61H70BCl4F3IN18O8- and a molecular weight of 1519.87 g/mol. Its IUPAC name is 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride.

Molecular Properties

Compound Name2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride
PubChem CID160668180
Molecular FormulaC61H70BCl4F3IN18O8-
Molecular Weight1519.87 g/mol
Exact Mass1517.35
IUPAC Name2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NCC#N.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NCC#N.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Cl.N#CCN.[I-]
InChIInChI=1S/C21H20FN7O2.C14H16BN3O2.C13H16ClFN4O2.C11H13Cl2FN2O2.C2H4N2.ClH.HI/c1-21(2,31)19(22)12-27-20(30)15-11-26-17(8-16(15)25-6-5-23)18-4-3-14-7-13(9-24)10-28-29(14)18;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-13(2,21)10(15)7-19-12(20)8-6-18-11(14)5-9(8)17-4-3-16;1-11(2,18)8(14)5-16-10(17)6-4-15-9(13)3-7(6)12;3-1-2-4;;/h3-4,7-8,10-11,19,31H,6,12H2,1-2H3,(H,25,26)(H,27,30);5-7,9H,1-4H3;5-6,10,21H,4,7H2,1-2H3,(H,17,18)(H,19,20);3-4,8,18H,5H2,1-2H3,(H,16,17);1,3H2;2*1H/p-1/t19-;;10-;8-;;;/m1.11.../s1
InChIKeyZQJYFRLRACQKQW-DQWNTCDDSA-M
XLogP4.18
TPSA408.75 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001519.87
LogP ≤ 54.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride?
The IUPAC name of 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride (CID 160668180) is 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride.
What is the SMILES notation for 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride?
The canonical SMILES for 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NCC#N.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NCC#N.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Cl.N#CCN.[I-].
What is the InChIKey of 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride?
The InChIKey is ZQJYFRLRACQKQW-DQWNTCDDSA-M. The full InChI is InChI=1S/C21H20FN7O2.C14H16BN3O2.C13H16ClFN4O2.C11H13Cl2FN2O2.C2H4N2.ClH.HI/c1-21(2,31)19(22)12-27-20(30)15-11-26-17(8-16(15)25-6-5-23)18-4-3-14-7-13(9-24)10-28-29(14)18;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-13(2,21)10(15)7-19-12(20)8-6-18-11(14)5-9(8)17-4-3-16;1-11(2,18)8(14)5-16-10(17)6-4-15-9(13)3-7(6)12;3-1-2-4;;/h3-4,7-8,10-11,19,31H,6,12H2,1-2H3,(H,25,26)(H,27,30);5-7,9H,1-4H3;5-6,10,21H,4,7H2,1-2H3,(H,17,18)(H,19,20);3-4,8,18H,5H2,1-2H3,(H,16,17);1,3H2;2*1H/p-1/t19-;;10-;8-;;;/m1.11.../s1.
What are the key properties of 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride?
2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride has a molecular weight of 1519.87 g/mol, XLogP of 4.18, 18 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetonitrile;6-chloro-4-(cyanomethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-(cyanomethylamino)-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;hydrochloride is sourced from PubChem (CID 160668180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).