1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone

C30H26N6O2S — CID 137040395

About 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137040395) has the molecular formula C30H26N6O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137040395
• Molecular Formula: C30H26N6O2S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.18
• IUPAC Name: 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1
• InChI: InChI=1S/C30H26N6O2S/c1-17(37)27-7-8-28(39-27)24-15-32-16-26-22(24)11-25(34-26)29-23-10-19(13-33-30(23)36-35-29)18-9-21(14-31-12-18)38-20-5-3-2-4-6-20/h7-16,20,34H,2-6H2,1H3,(H,33,35,36)
• InChIKey: JWIINYPYKIFKIF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137040395) is 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is JWIINYPYKIFKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2S/c1-17(37)27-7-8-28(39-27)24-15-32-16-26-22(24)11-25(34-26)29-23-10-19(13-33-30(23)36-35-29)18-9-21(14-31-12-18)38-20-5-3-2-4-6-20/h7-16,20,34H,2-6H2,1H3,(H,33,35,36).

What are the key properties of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 534.65 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137040395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).