tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate

C39H41FN6O5 — CID 159345068

About tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 159345068) has the molecular formula C39H41FN6O5 and a molecular weight of 692.79 g/mol. Its IUPAC name is tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate
• PubChem CID: 159345068
• Molecular Formula: C39H41FN6O5
• Molecular Weight: 692.79 g/mol
• Exact Mass: 692.31
• IUPAC Name: tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate
• SMILES: CCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C39H41FN6O5/c1-5-50-34-24-29(36(48)44-18-20-45(21-19-44)38(49)51-39(2,3)4)12-16-33(34)41-37-42-35-17-13-30(25-46(35)43-37)28-10-6-26(7-11-28)22-32(47)23-27-8-14-31(40)15-9-27/h6-17,24-25H,5,18-23H2,1-4H3,(H,41,43)
• InChIKey: LGPRMEYGTATKHI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate (CID 159345068) is tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate is CCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate?

The InChIKey is LGPRMEYGTATKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN6O5/c1-5-50-34-24-29(36(48)44-18-20-45(21-19-44)38(49)51-39(2,3)4)12-16-33(34)41-37-42-35-17-13-30(25-46(35)43-37)28-10-6-26(7-11-28)22-32(47)23-27-8-14-31(40)15-9-27/h6-17,24-25H,5,18-23H2,1-4H3,(H,41,43).

What are the key properties of tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate?

tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 692.79 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159345068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).