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]-4-hydroxybutan-1-one

C33H33F2N5O2S — CID 142728508

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]-4-hydroxybutan-1-one

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]-4-hydroxybutan-1-one (PubChem CID 142728508) has the molecular formula C33H33F2N5O2S and a molecular weight of 601.72 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]-4-hydroxybutan-1-one.

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]-4-hydroxybutan-1-one
• PubChem CID: 142728508
• Molecular Formula: C33H33F2N5O2S
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.23
• 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]-4-hydroxybutan-1-one
• SMILES: CCc1nc2ccc(N3CCN(C(=O)CCCO)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F
• InChI: InChI=1S/C33H33F2N5O2S/c1-3-27-32(40-19-24(10-13-29(40)36-27)38-14-16-39(17-15-38)30(42)5-4-18-41)26-12-11-25(21(2)31(26)35)33-37-28(20-43-33)22-6-8-23(34)9-7-22/h6-13,19-20,41H,3-5,14-18H2,1-2H3
• InChIKey: MTZNRBDFUABWAZ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-4-hydroxybutan-1-one?

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]-4-hydroxybutan-1-one (CID 142728508) 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]-4-hydroxybutan-1-one.

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]-4-hydroxybutan-1-one?

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]-4-hydroxybutan-1-one is CCc1nc2ccc(N3CCN(C(=O)CCCO)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]-4-hydroxybutan-1-one?

The InChIKey is MTZNRBDFUABWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O2S/c1-3-27-32(40-19-24(10-13-29(40)36-27)38-14-16-39(17-15-38)30(42)5-4-18-41)26-12-11-25(21(2)31(26)35)33-37-28(20-43-33)22-6-8-23(34)9-7-22/h6-13,19-20,41H,3-5,14-18H2,1-2H3.

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]-4-hydroxybutan-1-one?

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]-4-hydroxybutan-1-one has a molecular weight of 601.72 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 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]-4-hydroxybutan-1-one is sourced from PubChem (CID 142728508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).