2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H33F2N9O2S — CID 139423701

About 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423701) has the molecular formula C30H33F2N9O2S and a molecular weight of 621.72 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 139423701
• Molecular Formula: C30H33F2N9O2S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CCF)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H33F2N9O2S/c1-3-41-29(40(9-8-31)30-35-27(23(15-33)44-30)20-4-6-21(32)7-5-20)28-26(36-41)19(2)14-24(34-28)38-12-10-37(11-13-38)18-25(43)39-16-22(42)17-39/h4-7,14,22,42H,3,8-13,16-18H2,1-2H3
• InChIKey: UXTFBTKLFYLFKR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 117.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423701) is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CCF)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is UXTFBTKLFYLFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N9O2S/c1-3-41-29(40(9-8-31)30-35-27(23(15-33)44-30)20-4-6-21(32)7-5-20)28-26(36-41)19(2)14-24(34-28)38-12-10-37(11-13-38)18-25(43)39-16-22(42)17-39/h4-7,14,22,42H,3,8-13,16-18H2,1-2H3.

What are the key properties of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 621.72 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).