3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile

C27H30N6O2 — CID 73056531

About 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile (PubChem CID 73056531) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile
• PubChem CID: 73056531
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile
• SMILES: COc1cc(CCc2cnc3[nH]c(-c4cnn(C(CC#N)C5CCCC5)c4)cc3n2)cc(OC)c1
• InChI: InChI=1S/C27H30N6O2/c1-34-22-11-18(12-23(13-22)35-2)7-8-21-16-29-27-25(31-21)14-24(32-27)20-15-30-33(17-20)26(9-10-28)19-5-3-4-6-19/h11-17,19,26H,3-9H2,1-2H3,(H,29,32)
• InChIKey: DDYGBJWWTVDEAJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 101.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile?

The IUPAC name of 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile (CID 73056531) is 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile.

What is the SMILES notation for 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile?

The canonical SMILES for 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile is COc1cc(CCc2cnc3[nH]c(-c4cnn(C(CC#N)C5CCCC5)c4)cc3n2)cc(OC)c1.

What is the InChIKey of 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile?

The InChIKey is DDYGBJWWTVDEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-34-22-11-18(12-23(13-22)35-2)7-8-21-16-29-27-25(31-21)14-24(32-27)20-15-30-33(17-20)26(9-10-28)19-5-3-4-6-19/h11-17,19,26H,3-9H2,1-2H3,(H,29,32).

What are the key properties of 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile?

3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 470.58 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 73056531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).