2-[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]acetic acid

C31H29F2N5O2S — CID 142728624

About 2-[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]acetic acid

2-[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]acetic acid (PubChem CID 142728624) has the molecular formula C31H29F2N5O2S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[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]acetic acid.

Molecular Properties

• Compound Name: 2-[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]acetic acid
• PubChem CID: 142728624
• Molecular Formula: C31H29F2N5O2S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.20
• IUPAC Name: 2-[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]acetic acid
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)O)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F
• InChI: InChI=1S/C31H29F2N5O2S/c1-3-25-30(38-16-22(8-11-27(38)34-25)37-14-12-36(13-15-37)17-28(39)40)24-10-9-23(19(2)29(24)33)31-35-26(18-41-31)20-4-6-21(32)7-5-20/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,39,40)
• InChIKey: INMIRMJIZPROLM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[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]acetic acid?

The IUPAC name of 2-[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]acetic acid (CID 142728624) is 2-[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]acetic acid.

What is the SMILES notation for 2-[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]acetic acid?

The canonical SMILES for 2-[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]acetic acid is CCc1nc2ccc(N3CCN(CC(=O)O)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F.

What is the InChIKey of 2-[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]acetic acid?

The InChIKey is INMIRMJIZPROLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O2S/c1-3-25-30(38-16-22(8-11-27(38)34-25)37-14-12-36(13-15-37)17-28(39)40)24-10-9-23(19(2)29(24)33)31-35-26(18-41-31)20-4-6-21(32)7-5-20/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,39,40).

What are the key properties of 2-[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]acetic acid?

2-[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]acetic acid has a molecular weight of 573.67 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]acetic acid is sourced from PubChem (CID 142728624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).