(5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C60H54BBrF2N14O4S2 — CID 165019020

About (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

(5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 165019020) has the molecular formula C60H54BBrF2N14O4S2 and a molecular weight of 1228.03 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 165019020
• Molecular Formula: C60H54BBrF2N14O4S2
• Molecular Weight: 1228.03 g/mol
• Exact Mass: 1226.31
• IUPAC Name: (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(-c3ccc(C(=O)N4CCCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(B(O)O)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(c1ccc(Br)cn1)N1CCCC1
• InChI: InChI=1S/C30H26FN7OS.C20H17BFN5O2S.C10H11BrN2O/c1-3-23-28(36(2)30-35-27(25(16-32)40-30)19-6-10-22(31)11-7-19)38-18-21(9-13-26(38)34-23)20-8-12-24(33-17-20)29(39)37-14-4-5-15-37;1-3-15-19(27-11-13(21(28)29)6-9-17(27)24-15)26(2)20-25-18(16(10-23)30-20)12-4-7-14(22)8-5-12;11-8-3-4-9(12-7-8)10(14)13-5-1-2-6-13/h6-13,17-18H,3-5,14-15H2,1-2H3;4-9,11,28-29H,3H2,1-2H3;3-4,7H,1-2,5-6H2
• InChIKey: KWIKNPDEOVGLFS-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 221.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.03
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 165019020) is (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3ccc(C(=O)N4CCCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(B(O)O)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=C(c1ccc(Br)cn1)N1CCCC1.

What is the InChIKey of (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is KWIKNPDEOVGLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7OS.C20H17BFN5O2S.C10H11BrN2O/c1-3-23-28(36(2)30-35-27(25(16-32)40-30)19-6-10-22(31)11-7-19)38-18-21(9-13-26(38)34-23)20-8-12-24(33-17-20)29(39)37-14-4-5-15-37;1-3-15-19(27-11-13(21(28)29)6-9-17(27)24-15)26(2)20-25-18(16(10-23)30-20)12-4-7-14(22)8-5-12;11-8-3-4-9(12-7-8)10(14)13-5-1-2-6-13/h6-13,17-18H,3-5,14-15H2,1-2H3;4-9,11,28-29H,3H2,1-2H3;3-4,7H,1-2,5-6H2.

What are the key properties of (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

(5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 1228.03 g/mol, XLogP of 10.66, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone;[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]boronic acid;2-[[2-ethyl-6-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 165019020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).