4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

C₂₉H₂₈N₁₀O — CID 135241914

About 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 135241914) has the molecular formula C₂₉H₂₈N₁₀O and a molecular weight of 532.61 g/mol. Its IUPAC name is 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 135241914
• Molecular Formula: C₂₉H₂₈N₁₀O
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.24
• IUPAC Name: 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(C(=O)[C@](C)(N)c5ccccc5)CC4)nc3)n2)cn1
• InChI: InChI=1S/C29H28N10O/c1-29(31,23-6-4-3-5-7-23)28(40)38-12-10-37(11-13-38)25-9-8-20(15-32-25)26-27-21(14-30)16-34-39(27)19-24(35-26)22-17-33-36(2)18-22/h3-9,15-19H,10-13,31H2,1-2H3/t29-/m1/s1
• InChIKey: TVBXTSWOGGTNSO-GDLZYMKVSA-N
• XLogP: 2.59
• TPSA: 134.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 135241914) is 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(C(=O)[C@](C)(N)c5ccccc5)CC4)nc3)n2)cn1.

What is the InChIKey of 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is TVBXTSWOGGTNSO-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28N10O/c1-29(31,23-6-4-3-5-7-23)28(40)38-12-10-37(11-13-38)25-9-8-20(15-32-25)26-27-21(14-30)16-34-39(27)19-24(35-26)22-17-33-36(2)18-22/h3-9,15-19H,10-13,31H2,1-2H3/t29-/m1/s1.

What are the key properties of 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 532.61 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 135241914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135241914 — identifiers, structure, computed properties (public domain)

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