2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile

C26H27FN6O2S2 — CID 90420170

About 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile

2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile (PubChem CID 90420170) has the molecular formula C26H27FN6O2S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile
• PubChem CID: 90420170
• Molecular Formula: C26H27FN6O2S2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile
• SMILES: CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1
• InChI: InChI=1S/C26H27FN6O2S2/c1-4-22-25(31(2)26-30-23(16-36-26)21-7-6-20(27)13-19(21)14-28)33-15-18(5-8-24(33)29-22)17-9-11-32(12-10-17)37(3,34)35/h5-8,13,15-17H,4,9-12H2,1-3H3
• InChIKey: YXKWLEWSXAFUHE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 94.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile (CID 90420170) is 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile.

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

The canonical SMILES for 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile is CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1.

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

The InChIKey is YXKWLEWSXAFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2S2/c1-4-22-25(31(2)26-30-23(16-36-26)21-7-6-20(27)13-19(21)14-28)33-15-18(5-8-24(33)29-22)17-9-11-32(12-10-17)37(3,34)35/h5-8,13,15-17H,4,9-12H2,1-3H3.

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

2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile has a molecular weight of 538.67 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 90420170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).