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

C29H32FN9O2S — CID 139423637

About 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-methylamino]-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]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423637) has the molecular formula C29H32FN9O2S and a molecular weight of 589.70 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]-methylamino]-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]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 139423637
• Molecular Formula: C29H32FN9O2S
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.24
• 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]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H32FN9O2S/c1-4-39-28(35(3)29-33-26(22(14-31)42-29)19-5-7-20(30)8-6-19)27-25(34-39)18(2)13-23(32-27)37-11-9-36(10-12-37)17-24(41)38-15-21(40)16-38/h5-8,13,21,40H,4,9-12,15-17H2,1-3H3
• InChIKey: RWHILRGBQRWBGE-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 117.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	2.99
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]-methylamino]-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]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423637) is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-methylamino]-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]-methylamino]-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]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(C)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]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is RWHILRGBQRWBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O2S/c1-4-39-28(35(3)29-33-26(22(14-31)42-29)19-5-7-20(30)8-6-19)27-25(34-39)18(2)13-23(32-27)37-11-9-36(10-12-37)17-24(41)38-15-21(40)16-38/h5-8,13,21,40H,4,9-12,15-17H2,1-3H3.

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]-methylamino]-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]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 589.70 g/mol, XLogP of 2.99, 7 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]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).