1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione

C32H29F2N5O2S — CID 142728553

About 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione

1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione (PubChem CID 142728553) has the molecular formula C32H29F2N5O2S and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione
• PubChem CID: 142728553
• Molecular Formula: C32H29F2N5O2S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.20
• IUPAC Name: 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione
• SMILES: CCc1nc2ccc(N3CCN(C(=O)C(C)=O)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F
• InChI: InChI=1S/C32H29F2N5O2S/c1-4-26-30(39-17-23(9-12-28(39)35-26)37-13-15-38(16-14-37)32(41)20(3)40)25-11-10-24(19(2)29(25)34)31-36-27(18-42-31)21-5-7-22(33)8-6-21/h5-12,17-18H,4,13-16H2,1-3H3
• InChIKey: LMVGONXSNLPNNR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 70.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione?

The IUPAC name of 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione (CID 142728553) is 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione.

What is the SMILES notation for 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione?

The canonical SMILES for 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione is CCc1nc2ccc(N3CCN(C(=O)C(C)=O)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F.

What is the InChIKey of 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione?

The InChIKey is LMVGONXSNLPNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O2S/c1-4-26-30(39-17-23(9-12-28(39)35-26)37-13-15-38(16-14-37)32(41)20(3)40)25-11-10-24(19(2)29(25)34)31-36-27(18-42-31)21-5-7-22(33)8-6-21/h5-12,17-18H,4,13-16H2,1-3H3.

What are the key properties of 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione?

1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione has a molecular weight of 585.68 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]propane-1,2-dione is sourced from PubChem (CID 142728553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).