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

C27H31FN6O2S2 — CID 134173455

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

2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 134173455) has the molecular formula C27H31FN6O2S2 and a molecular weight of 554.72 g/mol. Its IUPAC name is 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile
• PubChem CID: 134173455
• Molecular Formula: C27H31FN6O2S2
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.19
• IUPAC Name: 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile
• SMILES: CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(C2=CCC(F)C=C2)c(CC#N)s1
• InChI: InChI=1S/C27H31FN6O2S2/c1-4-22-26(32(2)27-31-25(23(37-27)11-14-29)19-5-8-21(28)9-6-19)34-17-20(7-10-24(34)30-22)18-12-15-33(16-13-18)38(3,35)36/h5-8,10,17-18,21H,4,9,11-13,15-16H2,1-3H3
• InChIKey: UYENNIIGSPQLRG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 94.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.01
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]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile?

The IUPAC name of 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile (CID 134173455) is 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile.

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

The canonical SMILES for 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile is CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(C2=CCC(F)C=C2)c(CC#N)s1.

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

The InChIKey is UYENNIIGSPQLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S2/c1-4-22-26(32(2)27-31-25(23(37-27)11-14-29)19-5-8-21(28)9-6-19)34-17-20(7-10-24(34)30-22)18-12-15-33(16-13-18)38(3,35)36/h5-8,10,17-18,21H,4,9,11-13,15-16H2,1-3H3.

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

2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 554.72 g/mol, XLogP of 5.01, 7 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]-4-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 134173455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).