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

C25H26F2N8S — CID 139423702

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

2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423702) has the molecular formula C25H26F2N8S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 139423702
• Molecular Formula: C25H26F2N8S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCn1nc2c(C)cc(N3CCNCC3)nc2c1N(CCF)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C25H26F2N8S/c1-3-35-24(23-21(32-35)16(2)14-20(30-23)33-12-9-29-10-13-33)34(11-8-26)25-31-22(19(15-28)36-25)17-4-6-18(27)7-5-17/h4-7,14,29H,3,8-13H2,1-2H3
• InChIKey: GBEADZMUDXWDIM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 85.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423702) is 2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[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-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2c(C)cc(N3CCNCC3)nc2c1N(CCF)c1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is GBEADZMUDXWDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8S/c1-3-35-24(23-21(32-35)16(2)14-20(30-23)33-12-9-29-10-13-33)34(11-8-26)25-31-22(19(15-28)36-25)17-4-6-18(27)7-5-17/h4-7,14,29H,3,8-13H2,1-2H3.

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

2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 508.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[4,3-b]pyridin-3-yl)-(2-fluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).