4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid

C29H31BrClN7O2 — CID 69175652

About 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 69175652) has the molecular formula C29H31BrClN7O2 and a molecular weight of 624.97 g/mol. Its IUPAC name is 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 69175652
• Molecular Formula: C29H31BrClN7O2
• Molecular Weight: 624.97 g/mol
• Exact Mass: 623.14
• IUPAC Name: 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(Cc2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6ccc(Cl)cc6)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C29H31BrClN7O2/c30-24-17-32-28-25(26(24)37-13-9-35(10-14-37)19-21-3-7-23(31)8-4-21)33-27(34-28)22-5-1-20(2-6-22)18-36-11-15-38(16-12-36)29(39)40/h1-8,17H,9-16,18-19H2,(H,39,40)(H,32,33,34)
• InChIKey: DVXCFQKCKXAFMR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 91.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.97
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid (CID 69175652) is 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6ccc(Cl)cc6)CC5)c4[nH]3)cc2)CC1.

What is the InChIKey of 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The InChIKey is DVXCFQKCKXAFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrClN7O2/c30-24-17-32-28-25(26(24)37-13-9-35(10-14-37)19-21-3-7-23(31)8-4-21)33-27(34-28)22-5-1-20(2-6-22)18-36-11-15-38(16-12-36)29(39)40/h1-8,17H,9-16,18-19H2,(H,39,40)(H,32,33,34).

What are the key properties of 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid?

4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 624.97 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69175652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).