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

C32H28N8O — CID 146660422

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

4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 146660422) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 146660422
• Molecular Formula: C32H28N8O
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C#Cc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn2)C3)cc1OC
• InChI: InChI=1S/C32H28N8O/c1-4-22-6-5-21(9-30(22)41-3)16-39-27-11-28(39)20-38(19-27)31-8-7-23(13-34-31)29-10-24(26-15-35-37(2)17-26)18-40-32(29)25(12-33)14-36-40/h1,5-10,13-15,17-18,27-28H,11,16,19-20H2,2-3H3
• InChIKey: SQKOUSXMOJNBBJ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 87.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146660422) is 4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is C#Cc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn2)C3)cc1OC.

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

The InChIKey is SQKOUSXMOJNBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c1-4-22-6-5-21(9-30(22)41-3)16-39-27-11-28(39)20-38(19-27)31-8-7-23(13-34-31)29-10-24(26-15-35-37(2)17-26)18-40-32(29)25(12-33)14-36-40/h1,5-10,13-15,17-18,27-28H,11,16,19-20H2,2-3H3.

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

4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 540.63 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(4-ethynyl-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 146660422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).