(4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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 158605042

About (4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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 158605042) has the molecular formula C89H98BBrF3N17O9 and a molecular weight of 1697.58 g/mol. Its IUPAC name is (4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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: 158605042
• Molecular Formula: C89H98BBrF3N17O9
• Molecular Weight: 1697.58 g/mol
• Exact Mass: 1695.70
• IUPAC Name: (4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.C[C@@H](Nc1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1)c1cccc(F)c1.C[C@@H](Nc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1cccc(F)c1.C[C@@H](Nc1ccc2ncc(Br)n2n1)c1cccc(F)c1
• InChI: InChI=1S/C30H32FN5O3.C24H23FN6O.C21H31BN2O5.C14H12BrFN4/c1-19(22-6-5-7-23(31)16-22)33-26-12-13-27-32-17-25(36(27)34-26)21-8-10-24(11-9-21)35-18-20(14-28(35)37)15-29(38)39-30(2,3)4;1-15(17-3-2-4-18(25)11-17)28-22-9-10-23-27-13-21(31(23)29-22)16-5-7-20(8-6-16)30-14-19(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;1-9(10-3-2-4-11(16)7-10)18-13-5-6-14-17-8-12(15)20(14)19-13/h5-13,16-17,19-20H,14-15,18H2,1-4H3,(H,33,34);2-11,13,15,19H,12,14,26H2,1H3,(H,28,29);8-11,15H,12-13H2,1-7H3,(H,23,26);2-9H,1H3,(H,18,19)/t19-,20-;15-,19+;15-;9-/m1101/s1
• InChIKey: HWCONIYCEAOHNP-MCFACZSCSA-N
• XLogP: 15.99
• TPSA: 296.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.58
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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 158605042) is (4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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.C[C@@H](Nc1ccc2ncc(-c3ccc(N4C[C@@H](CC(=O)OC(C)(C)C)CC4=O)cc3)n2n1)c1cccc(F)c1.C[C@@H](Nc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1cccc(F)c1.C[C@@H](Nc1ccc2ncc(Br)n2n1)c1cccc(F)c1.

What is the InChIKey of (4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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 HWCONIYCEAOHNP-MCFACZSCSA-N. The full InChI is InChI=1S/C30H32FN5O3.C24H23FN6O.C21H31BN2O5.C14H12BrFN4/c1-19(22-6-5-7-23(31)16-22)33-26-12-13-27-32-17-25(36(27)34-26)21-8-10-24(11-9-21)35-18-20(14-28(35)37)15-29(38)39-30(2,3)4;1-15(17-3-2-4-18(25)11-17)28-22-9-10-23-27-13-21(31(23)29-22)16-5-7-20(8-6-16)30-14-19(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;1-9(10-3-2-4-11(16)7-10)18-13-5-6-14-17-8-12(15)20(14)19-13/h5-13,16-17,19-20H,14-15,18H2,1-4H3,(H,33,34);2-11,13,15,19H,12,14,26H2,1H3,(H,28,29);8-11,15H,12-13H2,1-7H3,(H,23,26);2-9H,1H3,(H,18,19)/t19-,20-;15-,19+;15-;9-/m1101/s1.

What are the key properties of (4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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 15.99, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;3-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;tert-butyl 2-[(3R)-1-[4-[6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]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 158605042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).