3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C66H72BBrF2N12O6S2 — CID 158189637

About 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 158189637) has the molecular formula C66H72BBrF2N12O6S2 and a molecular weight of 1322.23 g/mol. Its IUPAC name is 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 158189637
• Molecular Formula: C66H72BBrF2N12O6S2
• Molecular Weight: 1322.23 g/mol
• Exact Mass: 1320.44
• IUPAC Name: 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(/C=C/C#N)nc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC#N)nc2ccc(Br)cn12
• InChI: InChI=1S/C30H29FN6O2S.C20H15BrFN5S.C16H28BNO4/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21;1-26(20-25-17(12-28-20)13-4-7-15(22)8-5-13)19-16(3-2-10-23)24-18-9-6-14(21)11-27(18)19;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h5-13,18-19H,14,16-17H2,1-4H3;4-9,11-12H,2-3H2,1H3;8H,9-11H2,1-7H3/b6-5+
• InChIKey: FZOVMLNQHDQUDP-TXOOBNKBSA-N
• XLogP: 15.69
• TPSA: 191.98 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.23
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 158189637) is 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(/C=C/C#N)nc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC#N)nc2ccc(Br)cn12.

What is the InChIKey of 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FZOVMLNQHDQUDP-TXOOBNKBSA-N. The full InChI is InChI=1S/C30H29FN6O2S.C20H15BrFN5S.C16H28BNO4/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21;1-26(20-25-17(12-28-20)13-4-7-15(22)8-5-13)19-16(3-2-10-23)24-18-9-6-14(21)11-27(18)19;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h5-13,18-19H,14,16-17H2,1-4H3;4-9,11-12H,2-3H2,1H3;8H,9-11H2,1-7H3/b6-5+;;.

What are the key properties of 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1322.23 g/mol, XLogP of 15.69, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-bromo-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-2-yl]propanenitrile;tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 158189637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).