3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile

C103H99BBr2ClN21O13 — CID 158811134

About 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile

3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile (PubChem CID 158811134) has the molecular formula C103H99BBr2ClN21O13 and a molecular weight of 2045.13 g/mol. Its IUPAC name is 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile
• PubChem CID: 158811134
• Molecular Formula: C103H99BBr2ClN21O13
• Molecular Weight: 2045.13 g/mol
• Exact Mass: 2041.59
• IUPAC Name: 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile
• SMILES: CC(C)(C)OC(=O)C[C@H]1CC(=O)N(c2ccc(-c3cnc4ccc(OCc5cccc(C#N)c5)nn34)cc2)C1.CC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.Clc1ccc2ncc(Br)n2n1.N#Cc1cccc(CO)c1.N#Cc1cccc(COc2ccc3ncc(-c4ccc(N5C[C@@H](N)CC5=O)cc4)n3n2)c1.N#Cc1cccc(COc2ccc3ncc(Br)n3n2)c1
• InChI: InChI=1S/C30H29N5O4.C24H20N6O2.C21H31BN2O5.C14H9BrN4O.C8H7NO.C6H3BrClN3/c1-30(2,3)39-29(37)15-22-14-28(36)34(18-22)24-9-7-23(8-10-24)25-17-32-26-11-12-27(33-35(25)26)38-19-21-6-4-5-20(13-21)16-31;25-12-16-2-1-3-17(10-16)15-32-23-9-8-22-27-13-21(30(22)28-23)18-4-6-20(7-5-18)29-14-19(26)11-24(29)31;1-19(2,3)27-18(26)23-15-12-17(25)24(13-15)16-10-8-14(9-11-16)22-28-20(4,5)21(6,7)29-22;15-12-8-17-13-4-5-14(18-19(12)13)20-9-11-3-1-2-10(6-11)7-16;9-5-7-2-1-3-8(4-7)6-10;7-4-3-9-6-2-1-5(8)10-11(4)6/h4-13,17,22H,14-15,18-19H2,1-3H3;1-10,13,19H,11,14-15,26H2;8-11,15H,12-13H2,1-7H3,(H,23,26);1-6,8H,9H2;1-4,10H,6H2;1-3H/t22-;19-;15-;;;/m100.../s1
• InChIKey: IURXIJSUDBYXFA-NGGHWXPTSA-N
• XLogP: 16.60
• TPSA: 433.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.13
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile?

The IUPAC name of 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile (CID 158811134) is 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile.

What is the SMILES notation for 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile?

The canonical SMILES for 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile is CC(C)(C)OC(=O)C[C@H]1CC(=O)N(c2ccc(-c3cnc4ccc(OCc5cccc(C#N)c5)nn34)cc2)C1.CC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.Clc1ccc2ncc(Br)n2n1.N#Cc1cccc(CO)c1.N#Cc1cccc(COc2ccc3ncc(-c4ccc(N5C[C@@H](N)CC5=O)cc4)n3n2)c1.N#Cc1cccc(COc2ccc3ncc(Br)n3n2)c1.

What is the InChIKey of 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile?

The InChIKey is IURXIJSUDBYXFA-NGGHWXPTSA-N. The full InChI is InChI=1S/C30H29N5O4.C24H20N6O2.C21H31BN2O5.C14H9BrN4O.C8H7NO.C6H3BrClN3/c1-30(2,3)39-29(37)15-22-14-28(36)34(18-22)24-9-7-23(8-10-24)25-17-32-26-11-12-27(33-35(25)26)38-19-21-6-4-5-20(13-21)16-31;25-12-16-2-1-3-17(10-16)15-32-23-9-8-22-27-13-21(30(22)28-23)18-4-6-20(7-5-18)29-14-19(26)11-24(29)31;1-19(2,3)27-18(26)23-15-12-17(25)24(13-15)16-10-8-14(9-11-16)22-28-20(4,5)21(6,7)29-22;15-12-8-17-13-4-5-14(18-19(12)13)20-9-11-3-1-2-10(6-11)7-16;9-5-7-2-1-3-8(4-7)6-10;7-4-3-9-6-2-1-5(8)10-11(4)6/h4-13,17,22H,14-15,18-19H2,1-3H3;1-10,13,19H,11,14-15,26H2;8-11,15H,12-13H2,1-7H3,(H,23,26);1-6,8H,9H2;1-4,10H,6H2;1-3H/t22-;19-;15-;;;/m100.../s1.

What are the key properties of 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile?

3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile has a molecular weight of 2045.13 g/mol, XLogP of 16.60, 19 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-[(4S)-4-amino-2-oxopyrrolidin-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]benzonitrile;3-bromo-6-chloroimidazo[1,2-b]pyridazine;3-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxymethyl]benzonitrile;tert-butyl 2-[(3R)-1-[4-[6-[(3-cyanophenyl)methoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate;tert-butyl N-[(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]carbamate;3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 158811134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).