tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate

C29H33FN8O2S — CID 155327952

About tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 155327952) has the molecular formula C29H33FN8O2S and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate
• PubChem CID: 155327952
• Molecular Formula: C29H33FN8O2S
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.24
• IUPAC Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate
• SMILES: CCn1nc2c(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H33FN8O2S/c1-7-38-26(35(6)27-33-24(21(17-31)41-27)19-8-10-20(30)11-9-19)25-23(34-38)18(2)16-22(32-25)36-12-14-37(15-13-36)28(39)40-29(3,4)5/h8-11,16H,7,12-15H2,1-6H3
• InChIKey: PLQCSQWQYTTYLT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 103.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 155327952) is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate is CCn1nc2c(C)cc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate?

The InChIKey is PLQCSQWQYTTYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2S/c1-7-38-26(35(6)27-33-24(21(17-31)41-27)19-8-10-20(30)11-9-19)25-23(34-38)18(2)16-22(32-25)36-12-14-37(15-13-36)28(39)40-29(3,4)5/h8-11,16H,7,12-15H2,1-6H3.

What are the key properties of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155327952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).