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

C32H36BrF3N8O2 — CID 71045545

About tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 71045545) has the molecular formula C32H36BrF3N8O2 and a molecular weight of 701.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 71045545
• Molecular Formula: C32H36BrF3N8O2
• Molecular Weight: 701.59 g/mol
• Exact Mass: 700.21
• IUPAC Name: tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-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(Cc6ccc(C(F)(F)F)nc6)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C32H36BrF3N8O2/c1-31(2,3)46-30(45)44-16-14-42(15-17-44)23-7-5-22(6-8-23)28-39-26-27(24(33)19-38-29(26)40-28)43-12-10-41(11-13-43)20-21-4-9-25(37-18-21)32(34,35)36/h4-9,18-19H,10-17,20H2,1-3H3,(H,38,39,40)
• InChIKey: XZLLEDQZIFGIBS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.59
LogP ≤ 5	6.18
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-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate (CID 71045545) is tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-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(Cc6ccc(C(F)(F)F)nc6)CC5)c4[nH]3)cc2)CC1.

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

The InChIKey is XZLLEDQZIFGIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrF3N8O2/c1-31(2,3)46-30(45)44-16-14-42(15-17-44)23-7-5-22(6-8-23)28-39-26-27(24(33)19-38-29(26)40-28)43-12-10-41(11-13-43)20-21-4-9-25(37-18-21)32(34,35)36/h4-9,18-19H,10-17,20H2,1-3H3,(H,38,39,40).

What are the key properties of tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 701.59 g/mol, XLogP of 6.18, 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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 71045545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).