6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C25H24BrN7O — CID 163630825

About 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 163630825) has the molecular formula C25H24BrN7O and a molecular weight of 518.42 g/mol. Its IUPAC name is 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 163630825
• Molecular Formula: C25H24BrN7O
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.12
• IUPAC Name: 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ccc(CN2CCCN(c3ccc(-c4cc(Br)cn5ncc(C#N)c45)cn3)CC2)cn1
• InChI: InChI=1S/C25H24BrN7O/c1-34-24-6-3-18(13-29-24)16-31-7-2-8-32(10-9-31)23-5-4-19(14-28-23)22-11-21(26)17-33-25(22)20(12-27)15-30-33/h3-6,11,13-15,17H,2,7-10,16H2,1H3
• InChIKey: HVXGGUYHBWNGJA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 82.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 163630825) is 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2CCCN(c3ccc(-c4cc(Br)cn5ncc(C#N)c45)cn3)CC2)cn1.

What is the InChIKey of 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is HVXGGUYHBWNGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN7O/c1-34-24-6-3-18(13-29-24)16-31-7-2-8-32(10-9-31)23-5-4-19(14-28-23)22-11-21(26)17-33-25(22)20(12-27)15-30-33/h3-6,11,13-15,17H,2,7-10,16H2,1H3.

What are the key properties of 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 518.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163630825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).