2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C64H63BrF2N16O4S2 — CID 164985949

About 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 164985949) has the molecular formula C64H63BrF2N16O4S2 and a molecular weight of 1302.35 g/mol. Its IUPAC name is 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 164985949
• Molecular Formula: C64H63BrF2N16O4S2
• Molecular Weight: 1302.35 g/mol
• Exact Mass: 1300.38
• IUPAC Name: 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCOC(=O)CBr.CCc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3ccc(N4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C31H29FN8O2S.C29H27FN8S.C4H7BrO2/c1-3-24-30(37(2)31-36-29(25(16-33)43-31)20-4-8-23(32)9-5-20)40-18-22(7-11-27(40)35-24)21-6-10-26(34-17-21)39-14-12-38(13-15-39)19-28(41)42;1-3-23-28(36(2)29-35-27(24(16-31)39-29)19-4-8-22(30)9-5-19)38-18-21(7-11-26(38)34-23)20-6-10-25(33-17-20)37-14-12-32-13-15-37;1-2-7-4(6)3-5/h4-11,17-18H,3,12-15,19H2,1-2H3,(H,41,42);4-11,17-18,32H,3,12-15H2,1-2H3;2-3H2,1H3
• InChIKey: GDWQIXBUYUBIJW-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 225.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.35
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 164985949) is 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCOC(=O)CBr.CCc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3ccc(N4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is GDWQIXBUYUBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O2S.C29H27FN8S.C4H7BrO2/c1-3-24-30(37(2)31-36-29(25(16-33)43-31)20-4-8-23(32)9-5-20)40-18-22(7-11-27(40)35-24)21-6-10-26(34-17-21)39-14-12-38(13-15-39)19-28(41)42;1-3-23-28(36(2)29-35-27(24(16-31)39-29)19-4-8-22(30)9-5-19)38-18-21(7-11-26(38)34-23)20-6-10-25(33-17-20)37-14-12-32-13-15-37;1-2-7-4(6)3-5/h4-11,17-18H,3,12-15,19H2,1-2H3,(H,41,42);4-11,17-18,32H,3,12-15H2,1-2H3;2-3H2,1H3.

What are the key properties of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 1302.35 g/mol, XLogP of 11.28, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;ethyl 2-bromoacetate;2-[[2-ethyl-6-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 164985949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).