4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C30H28N8O — CID 163819909

About 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 163819909) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 163819909
• Molecular Formula: C30H28N8O
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5ccn(C)c5)cn5ncc(C#N)c45)cn2)C3)cn1
• InChI: InChI=1S/C30H28N8O/c1-35-8-7-22(16-35)23-9-27(30-24(11-31)14-34-38(30)17-23)21-4-5-28(32-13-21)36-18-25-10-26(19-36)37(25)15-20-3-6-29(39-2)33-12-20/h3-9,12-14,16-17,25-26H,10,15,18-19H2,1-2H3
• InChIKey: NUMKPIDNZASUGC-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 87.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 163819909) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5ccn(C)c5)cn5ncc(C#N)c45)cn2)C3)cn1.

What is the InChIKey of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is NUMKPIDNZASUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c1-35-8-7-22(16-35)23-9-27(30-24(11-31)14-34-38(30)17-23)21-4-5-28(32-13-21)36-18-25-10-26(19-36)37(25)15-20-3-6-29(39-2)33-12-20/h3-9,12-14,16-17,25-26H,10,15,18-19H2,1-2H3.

What are the key properties of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 516.61 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163819909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).