2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H30FN9O2S2 — CID 153366309

About 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 153366309) has the molecular formula C28H30FN9O2S2 and a molecular weight of 607.74 g/mol. Its IUPAC name is 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 153366309
• Molecular Formula: C28H30FN9O2S2
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.19
• IUPAC Name: 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2sc(N3CC4CCN(CC(=O)N5CC(O)C5)C4C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H30FN9O2S2/c1-3-20-25(34(2)26-32-24(22(10-30)41-26)16-4-6-18(29)7-5-16)38-27(31-20)42-28(33-38)37-11-17-8-9-35(21(17)14-37)15-23(40)36-12-19(39)13-36/h4-7,17,19,21,39H,3,8-9,11-15H2,1-2H3
• InChIKey: CXZBFWWGCNFMPU-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 117.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 153366309) is 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2sc(N3CC4CCN(CC(=O)N5CC(O)C5)C4C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is CXZBFWWGCNFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O2S2/c1-3-20-25(34(2)26-32-24(22(10-30)41-26)16-4-6-18(29)7-5-16)38-27(31-20)42-28(33-38)37-11-17-8-9-35(21(17)14-37)15-23(40)36-12-19(39)13-36/h4-7,17,19,21,39H,3,8-9,11-15H2,1-2H3.

What are the key properties of 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 607.74 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 153366309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).