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]methyl]piperazine-1-carboxylate

C33H38BrF3N8O2 — CID 71045436

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]methyl]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]methyl]piperazine-1-carboxylate (PubChem CID 71045436) has the molecular formula C33H38BrF3N8O2 and a molecular weight of 715.62 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]methyl]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]methyl]piperazine-1-carboxylate
• PubChem CID: 71045436
• Molecular Formula: C33H38BrF3N8O2
• Molecular Weight: 715.62 g/mol
• Exact Mass: 714.23
• 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]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6ccc(C(F)(F)F)nc6)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C33H38BrF3N8O2/c1-32(2,3)47-31(46)45-16-12-42(13-17-45)20-22-4-7-24(8-5-22)29-40-27-28(25(34)19-39-30(27)41-29)44-14-10-43(11-15-44)21-23-6-9-26(38-18-23)33(35,36)37/h4-9,18-19H,10-17,20-21H2,1-3H3,(H,39,40,41)
• InChIKey: GGVNNVODLHTCOJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]methyl]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]methyl]piperazine-1-carboxylate (CID 71045436) 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]methyl]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]methyl]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]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-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]methyl]piperazine-1-carboxylate?

The InChIKey is GGVNNVODLHTCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrF3N8O2/c1-32(2,3)47-31(46)45-16-12-42(13-17-45)20-22-4-7-24(8-5-22)29-40-27-28(25(34)19-39-30(27)41-29)44-14-10-43(11-15-44)21-23-6-9-26(38-18-23)33(35,36)37/h4-9,18-19H,10-17,20-21H2,1-3H3,(H,39,40,41).

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]methyl]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]methyl]piperazine-1-carboxylate has a molecular weight of 715.62 g/mol, XLogP of 6.18, 6 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]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71045436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).