2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H32F2N8O2S — CID 139423639

About 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423639) has the molecular formula C30H32F2N8O2S and a molecular weight of 606.70 g/mol. Its IUPAC name is 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 139423639
• Molecular Formula: C30H32F2N8O2S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CC(C)n1nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H32F2N8O2S/c1-18(2)40-29(36(3)30-34-27(25(14-33)43-30)19-4-6-20(31)7-5-19)23-12-21(13-24(32)28(23)35-40)38-10-8-37(9-11-38)17-26(42)39-15-22(41)16-39/h4-7,12-13,18,22,41H,8-11,15-17H2,1-3H3
• InChIKey: DEUXOXOSDQTDPN-UHFFFAOYSA-N
• XLogP: 3.98
• 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	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423639) is 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

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

The canonical SMILES for 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CC(C)n1nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is DEUXOXOSDQTDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8O2S/c1-18(2)40-29(36(3)30-34-27(25(14-33)43-30)19-4-6-20(31)7-5-19)23-12-21(13-24(32)28(23)35-40)38-10-8-37(9-11-38)17-26(42)39-15-22(41)16-39/h4-7,12-13,18,22,41H,8-11,15-17H2,1-3H3.

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

2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 606.70 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-propan-2-ylindazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).