2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid

C26H28FN5O4S2 — CID 130272826

About 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid

2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 130272826) has the molecular formula C26H28FN5O4S2 and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 130272826
• Molecular Formula: C26H28FN5O4S2
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.16
• IUPAC Name: 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
• SMILES: CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)O)s1
• InChI: InChI=1S/C26H28FN5O4S2/c1-4-20-24(30(2)26-29-22(23(37-26)25(33)34)17-5-8-19(27)9-6-17)32-15-18(7-10-21(32)28-20)16-11-13-31(14-12-16)38(3,35)36/h5-10,15-16H,4,11-14H2,1-3H3,(H,33,34)
• InChIKey: GCHQCVNNAYHADX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid (CID 130272826) is 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid is CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)O)s1.

What is the InChIKey of 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is GCHQCVNNAYHADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S2/c1-4-20-24(30(2)26-29-22(23(37-26)25(33)34)17-5-8-19(27)9-6-17)32-15-18(7-10-21(32)28-20)16-11-13-31(14-12-16)38(3,35)36/h5-10,15-16H,4,11-14H2,1-3H3,(H,33,34).

What are the key properties of 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?

2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 557.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 130272826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).