4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H30N8O2 — CID 163209163

About 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 163209163) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 163209163
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CC(C)C(O)C(=O)N1C[C@@H]2CN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)C[C@@H]2C1
• InChI: InChI=1S/C28H30N8O2/c1-17(2)27(37)28(38)35-14-22-12-34(13-23(22)15-35)25-5-4-18(8-30-25)24-6-19(21-10-31-33(3)11-21)16-36-26(24)20(7-29)9-32-36/h4-6,8-11,16-17,22-23,27,37H,12-15H2,1-3H3/t22-,23+,27?
• InChIKey: FEUFXAMQIQYSTE-APBVPVKBSA-N
• XLogP: 2.58
• TPSA: 115.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 163209163) is 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is CC(C)C(O)C(=O)N1C[C@@H]2CN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)C[C@@H]2C1.

What is the InChIKey of 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is FEUFXAMQIQYSTE-APBVPVKBSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-17(2)27(37)28(38)35-14-22-12-34(13-23(22)15-35)25-5-4-18(8-30-25)24-6-19(21-10-31-33(3)11-21)16-36-26(24)20(7-29)9-32-36/h4-6,8-11,16-17,22-23,27,37H,12-15H2,1-3H3/t22-,23+,27?.

What are the key properties of 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 510.60 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3aS,6aR)-5-(2-hydroxy-3-methylbutanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163209163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).