tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate

C29H32FN7O2S — CID 151180342

About tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 151180342) has the molecular formula C29H32FN7O2S and a molecular weight of 562.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-deuterio-2-ethylpyrazolo[1,5-a]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]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate
• PubChem CID: 151180342
• Molecular Formula: C29H32FN7O2S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.24
• IUPAC Name: tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate
• SMILES: [2H]c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(CC)nn12
• InChI: InChI=1S/C29H32FN7O2S/c1-6-22-26(34(5)27-32-25(24(18-31)40-27)19-7-9-20(30)10-8-19)23-17-21(11-12-37(23)33-22)35-13-15-36(16-14-35)28(38)39-29(2,3)4/h7-12,17H,6,13-16H2,1-5H3/i12D
• InChIKey: NEDUFYASRPREPK-UQBWLURTSA-N
• XLogP: 5.86
• TPSA: 90.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-deuterio-2-ethylpyrazolo[1,5-a]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]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate (CID 151180342) is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-deuterio-2-ethylpyrazolo[1,5-a]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]-7-deuterio-2-ethylpyrazolo[1,5-a]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]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate is [2H]c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(CC)nn12.

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

The InChIKey is NEDUFYASRPREPK-UQBWLURTSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-6-22-26(34(5)27-32-25(24(18-31)40-27)19-7-9-20(30)10-8-19)23-17-21(11-12-37(23)33-22)35-13-15-36(16-14-35)28(38)39-29(2,3)4/h7-12,17H,6,13-16H2,1-5H3/i12D.

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

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 562.69 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]-7-deuterio-2-ethylpyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 151180342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).