4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile

C30H32F2N8O2S — CID 155419724

About 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile

4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 155419724) has the molecular formula C30H32F2N8O2S and a molecular weight of 606.70 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 155419724
• Molecular Formula: C30H32F2N8O2S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.23
• IUPAC Name: 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)c(F)c2)c(C#N)s1
• InChI: InChI=1S/C30H32F2N8O2S/c1-4-40-29(36(3)30-34-28(25(14-33)43-30)19-5-6-23(31)24(32)12-19)22-13-20(11-18(2)27(22)35-40)38-9-7-37(8-10-38)17-26(42)39-15-21(41)16-39/h5-6,11-13,21,41H,4,7-10,15-17H2,1-3H3
• InChIKey: BZEVHTRXQXQQGR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 104.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile (CID 155419724) is 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile is CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)c(F)c2)c(C#N)s1.

What is the InChIKey of 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The InChIKey is BZEVHTRXQXQQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8O2S/c1-4-40-29(36(3)30-34-28(25(14-33)43-30)19-5-6-23(31)24(32)12-19)22-13-20(11-18(2)27(22)35-40)38-9-7-37(8-10-38)17-26(42)39-15-21(41)16-39/h5-6,11-13,21,41H,4,7-10,15-17H2,1-3H3.

What are the key properties of 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 606.70 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylindazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 155419724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).