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]methyl]piperazine-1-carboxylate

C32H38BrFN8O2 — CID 71045539

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]methyl]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]methyl]piperazine-1-carboxylate (PubChem CID 71045539) has the molecular formula C32H38BrFN8O2 and a molecular weight of 665.61 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]methyl]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]methyl]piperazine-1-carboxylate
• PubChem CID: 71045539
• Molecular Formula: C32H38BrFN8O2
• Molecular Weight: 665.61 g/mol
• Exact Mass: 664.23
• 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]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cncc(F)c6)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C32H38BrFN8O2/c1-32(2,3)44-31(43)42-14-10-39(11-15-42)20-22-4-6-24(7-5-22)29-37-27-28(26(33)19-36-30(27)38-29)41-12-8-40(9-13-41)21-23-16-25(34)18-35-17-23/h4-7,16-19H,8-15,20-21H2,1-3H3,(H,36,37,38)
• InChIKey: IKLDXNUFZHDVSE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	5.30
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-[(5-fluoro-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-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate (CID 71045539) 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]methyl]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]methyl]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]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-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]methyl]piperazine-1-carboxylate?

The InChIKey is IKLDXNUFZHDVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrFN8O2/c1-32(2,3)44-31(43)42-14-10-39(11-15-42)20-22-4-6-24(7-5-22)29-37-27-28(26(33)19-36-30(27)38-29)41-12-8-40(9-13-41)21-23-16-25(34)18-35-17-23/h4-7,16-19H,8-15,20-21H2,1-3H3,(H,36,37,38).

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]methyl]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]methyl]piperazine-1-carboxylate has a molecular weight of 665.61 g/mol, XLogP of 5.30, 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-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71045539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).