6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C29H26BrF6N7O6 — CID 87735926

About 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87735926) has the molecular formula C29H26BrF6N7O6 and a molecular weight of 762.46 g/mol. Its IUPAC name is 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87735926
• Molecular Formula: C29H26BrF6N7O6
• Molecular Weight: 762.46 g/mol
• Exact Mass: 761.10
• IUPAC Name: 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1ccc(N2CCN(CC(O)COc3ccc(-c4nc5ncc(Br)cc5[nH]4)cc3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H24BrN7O2.2C2HF3O2/c26-19-11-22-25(29-14-19)31-24(30-22)18-2-4-21(5-3-18)35-16-20(34)15-32-7-9-33(10-8-32)23-6-1-17(12-27)13-28-23;2*3-2(4,5)1(6)7/h1-6,11,13-14,20,34H,7-10,15-16H2,(H,29,30,31);2*(H,6,7)
• InChIKey: BLKHTFZKFTVGPK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 188.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.46
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87735926) is 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1ccc(N2CCN(CC(O)COc3ccc(-c4nc5ncc(Br)cc5[nH]4)cc3)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BLKHTFZKFTVGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN7O2.2C2HF3O2/c26-19-11-22-25(29-14-19)31-24(30-22)18-2-4-21(5-3-18)35-16-20(34)15-32-7-9-33(10-8-32)23-6-1-17(12-27)13-28-23;2*3-2(4,5)1(6)7/h1-6,11,13-14,20,34H,7-10,15-16H2,(H,29,30,31);2*(H,6,7).

What are the key properties of 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 762.46 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87735926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).