4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H32FN7O3 — CID 156519324

About 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 156519324) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 156519324
• Molecular Formula: C29H32FN7O3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1cnc(CN2CCCN(c3ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn3)CC2)cc1F
• InChI: InChI=1S/C29H32FN7O3/c1-29(2,38)19-40-23-12-24(28-21(13-31)15-34-37(28)18-23)20-5-6-27(33-14-20)36-8-4-7-35(9-10-36)17-22-11-25(30)26(39-3)16-32-22/h5-6,11-12,14-16,18,38H,4,7-10,17,19H2,1-3H3
• InChIKey: KAPIWDVGWCQHRJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 112.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 156519324) is 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1cnc(CN2CCCN(c3ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn3)CC2)cc1F.

What is the InChIKey of 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is KAPIWDVGWCQHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-29(2,38)19-40-23-12-24(28-21(13-31)15-34-37(28)18-23)20-5-6-27(33-14-20)36-8-4-7-35(9-10-36)17-22-11-25(30)26(39-3)16-32-22/h5-6,11-12,14-16,18,38H,4,7-10,17,19H2,1-3H3.

What are the key properties of 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 545.62 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(4-fluoro-5-methoxy-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 156519324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).