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

About 4-[6-[6-[(6-ethynyl-3-pyridinyl)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-[(6-ethynyl-3-pyridinyl)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 146660967) has the molecular formula C30H25N9 and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-[6-[6-[(6-ethynyl-3-pyridinyl)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-[(6-ethynyl-3-pyridinyl)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	146660967
Molecular Formula	C30H25N9
Molecular Weight	511.59 g/mol
Exact Mass	511.22
IUPAC Name	4-[6-[6-[(6-ethynyl-3-pyridinyl)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)cn1
InChI	InChI=1S/C30H25N9/c1-3-25-6-4-20(11-32-25)15-38-26-9-27(38)19-37(18-26)29-7-5-21(12-33-29)28-8-22(24-14-34-36(2)16-24)17-39-30(28)23(10-31)13-35-39/h1,4-8,11-14,16-17,26-27H,9,15,18-19H2,2H3
InChIKey	JBVPFOMNJXLSKC-UHFFFAOYSA-N
XLogP	3.51
TPSA	91.17 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(6-ethynyl-3-pyridinyl)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-[(6-ethynyl-3-pyridinyl)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 146660967) is 4-[6-[6-[(6-ethynyl-3-pyridinyl)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-[(6-ethynyl-3-pyridinyl)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-[(6-ethynyl-3-pyridinyl)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)cn1.

What is the InChIKey of 4-[6-[6-[(6-ethynyl-3-pyridinyl)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 JBVPFOMNJXLSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9/c1-3-25-6-4-20(11-32-25)15-38-26-9-27(38)19-37(18-26)29-7-5-21(12-33-29)28-8-22(24-14-34-36(2)16-24)17-39-30(28)23(10-31)13-35-39/h1,4-8,11-14,16-17,26-27H,9,15,18-19H2,2H3.

What are the key properties of 4-[6-[6-[(6-ethynyl-3-pyridinyl)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-[(6-ethynyl-3-pyridinyl)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 511.59 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(6-ethynyl-3-pyridinyl)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 146660967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).