(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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

C89H98BBrF3N17O9 — CID 158602148

IUPAC(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.CN(Cc1cccc(F)c1)c1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1.CN(Cc1cccc(F)c1)c1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1.CN(Cc1cccc(F)c1)c1ccc2ncc(Br)n2n1
InChIInChI=1S/C30H32FN5O3.C24H23FN6O.C21H31BN2O5.C14H12BrFN4/c1-30(2,3)39-29(38)16-21-15-28(37)35(19-21)24-10-8-22(9-11-24)25-17-32-26-12-13-27(33-36(25)26)34(4)18-20-6-5-7-23(31)14-20;1-29(14-16-3-2-4-18(25)11-16)23-10-9-22-27-13-21(31(22)28-23)17-5-7-20(8-6-17)30-15-19(26)12-24(30)32;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;1-19(9-10-3-2-4-11(16)7-10)14-6-5-13-17-8-12(15)20(13)18-14/h5-14,17,21H,15-16,18-19H2,1-4H3;2-11,13,19H,12,14-15,26H2,1H3;8-11,15H,12-13H2,1-7H3,(H,23,26);2-8H,9H2,1H3/t21-;19-;15-;/m100./s1
InChIKeyHVTQDSXPURUQKX-HYELMCAGSA-N
MW1697.58 g/mol
LogP14.38
Rot. Bonds18

About (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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

(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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 (PubChem CID 158602148) has the molecular formula C89H98BBrF3N17O9 and a molecular weight of 1697.58 g/mol. Its IUPAC name is (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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.

Molecular Properties

Compound Name(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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
PubChem CID158602148
Molecular FormulaC89H98BBrF3N17O9
Molecular Weight1697.58 g/mol
Exact Mass1695.70
IUPAC Name(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.CN(Cc1cccc(F)c1)c1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1.CN(Cc1cccc(F)c1)c1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1.CN(Cc1cccc(F)c1)c1ccc2ncc(Br)n2n1
InChIInChI=1S/C30H32FN5O3.C24H23FN6O.C21H31BN2O5.C14H12BrFN4/c1-30(2,3)39-29(38)16-21-15-28(37)35(19-21)24-10-8-22(9-11-24)25-17-32-26-12-13-27(33-36(25)26)34(4)18-20-6-5-7-23(31)14-20;1-29(14-16-3-2-4-18(25)11-16)23-10-9-22-27-13-21(31(22)28-23)17-5-7-20(8-6-17)30-15-19(26)12-24(30)32;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;1-19(9-10-3-2-4-11(16)7-10)14-6-5-13-17-8-12(15)20(13)18-14/h5-14,17,21H,15-16,18-19H2,1-4H3;2-11,13,19H,12,14-15,26H2,1H3;8-11,15H,12-13H2,1-7H3,(H,23,26);2-8H,9H2,1H3/t21-;19-;15-;/m100./s1
InChIKeyHVTQDSXPURUQKX-HYELMCAGSA-N
XLogP14.38
TPSA270.33 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001697.58
LogP ≤ 514.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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?
The IUPAC name of (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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 (CID 158602148) is (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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.
What is the SMILES notation for (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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?
The canonical SMILES for (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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 is CC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.CN(Cc1cccc(F)c1)c1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1.CN(Cc1cccc(F)c1)c1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1.CN(Cc1cccc(F)c1)c1ccc2ncc(Br)n2n1.
What is the InChIKey of (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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?
The InChIKey is HVTQDSXPURUQKX-HYELMCAGSA-N. The full InChI is InChI=1S/C30H32FN5O3.C24H23FN6O.C21H31BN2O5.C14H12BrFN4/c1-30(2,3)39-29(38)16-21-15-28(37)35(19-21)24-10-8-22(9-11-24)25-17-32-26-12-13-27(33-36(25)26)34(4)18-20-6-5-7-23(31)14-20;1-29(14-16-3-2-4-18(25)11-16)23-10-9-22-27-13-21(31(22)28-23)17-5-7-20(8-6-17)30-15-19(26)12-24(30)32;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;1-19(9-10-3-2-4-11(16)7-10)14-6-5-13-17-8-12(15)20(13)18-14/h5-14,17,21H,15-16,18-19H2,1-4H3;2-11,13,19H,12,14-15,26H2,1H3;8-11,15H,12-13H2,1-7H3,(H,23,26);2-8H,9H2,1H3/t21-;19-;15-;/m100./s1.
What are the key properties of (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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?
(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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 has a molecular weight of 1697.58 g/mol, XLogP of 14.38, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(3-fluorophenyl)methyl]-N-methylimidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]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 is sourced from PubChem (CID 158602148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).