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

C27H27F4N5O3S2 — CID 78427127

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

1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 78427127) has the molecular formula C27H27F4N5O3S2 and a molecular weight of 609.67 g/mol. Its IUPAC name is 1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
• PubChem CID: 78427127
• Molecular Formula: C27H27F4N5O3S2
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.15
• IUPAC Name: 1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
• SMILES: CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)C(F)(F)F)s1
• InChI: InChI=1S/C27H27F4N5O3S2/c1-4-20-25(36-15-18(7-10-21(36)32-20)16-11-13-35(14-12-16)41(3,38)39)34(2)26-33-22(17-5-8-19(28)9-6-17)23(40-26)24(37)27(29,30)31/h5-10,15-16H,4,11-14H2,1-3H3
• InChIKey: JJYBJBFFKUHUMF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 87.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone (CID 78427127) is 1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone.

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

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

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

The InChIKey is JJYBJBFFKUHUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O3S2/c1-4-20-25(36-15-18(7-10-21(36)32-20)16-11-13-35(14-12-16)41(3,38)39)34(2)26-33-22(17-5-8-19(28)9-6-17)23(40-26)24(37)27(29,30)31/h5-10,15-16H,4,11-14H2,1-3H3.

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

1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 609.67 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 78427127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).