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

C29H29F3N8O2S — CID 150776883

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

4-(3,4-difluorophenyl)-2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 150776883) has the molecular formula C29H29F3N8O2S and a molecular weight of 610.67 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 150776883
• Molecular Formula: C29H29F3N8O2S
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.21
• IUPAC Name: 4-(3,4-difluorophenyl)-2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)c(F)c2)c(C#N)s1
• InChI: InChI=1S/C29H29F3N8O2S/c1-3-40-28(36(2)29-34-26(24(13-33)43-29)17-4-5-21(30)22(31)10-17)20-11-18(12-23(32)27(20)35-40)38-8-6-37(7-9-38)16-25(42)39-14-19(41)15-39/h4-5,10-12,19,41H,3,6-9,14-16H2,1-2H3
• InChIKey: KBAYWJVRPWJRCQ-UHFFFAOYSA-N
• XLogP: 3.56
• 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	610.67
LogP ≤ 5	3.56
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-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 4-(3,4-difluorophenyl)-2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile (CID 150776883) is 4-(3,4-difluorophenyl)-2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

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

The canonical SMILES for 4-(3,4-difluorophenyl)-2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile is CCn1nc2c(F)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-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The InChIKey is KBAYWJVRPWJRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2S/c1-3-40-28(36(2)29-34-26(24(13-33)43-29)17-4-5-21(30)22(31)10-17)20-11-18(12-23(32)27(20)35-40)38-8-6-37(7-9-38)16-25(42)39-14-19(41)15-39/h4-5,10-12,19,41H,3,6-9,14-16H2,1-2H3.

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

4-(3,4-difluorophenyl)-2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 610.67 g/mol, XLogP of 3.56, 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-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]-methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 150776883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).