tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate

C31H36BrFN8O2 — CID 71045526

About tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 71045526) has the molecular formula C31H36BrFN8O2 and a molecular weight of 651.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 71045526
• Molecular Formula: C31H36BrFN8O2
• Molecular Weight: 651.59 g/mol
• Exact Mass: 650.21
• IUPAC Name: tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cncc(F)c6)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C31H36BrFN8O2/c1-31(2,3)43-30(42)41-14-12-39(13-15-41)24-6-4-22(5-7-24)28-36-26-27(25(32)19-35-29(26)37-28)40-10-8-38(9-11-40)20-21-16-23(33)18-34-17-21/h4-7,16-19H,8-15,20H2,1-3H3,(H,35,36,37)
• InChIKey: MAIQGZSGJASPKH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate (CID 71045526) is tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cncc(F)c6)CC5)c4[nH]3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is MAIQGZSGJASPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrFN8O2/c1-31(2,3)43-30(42)41-14-12-39(13-15-41)24-6-4-22(5-7-24)28-36-26-27(25(32)19-35-29(26)37-28)40-10-8-38(9-11-40)20-21-16-23(33)18-34-17-21/h4-7,16-19H,8-15,20H2,1-3H3,(H,35,36,37).

What are the key properties of tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 651.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 71045526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).