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

C31H22N6O2S — CID 138603678

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

1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 138603678) has the molecular formula C31H22N6O2S and a molecular weight of 542.62 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 138603678
• Molecular Formula: C31H22N6O2S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.15
• IUPAC Name: 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
• InChI: InChI=1S/C31H22N6O2S/c1-18(38)28-7-8-29(40-28)22-9-10-33-31-23(22)12-26(35-31)30-24-13-25(34-16-27(24)36-37-30)20-11-21(15-32-14-20)39-17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,33,35)(H,36,37)
• InChIKey: MIBZUYFNQOVDAI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone (CID 138603678) is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone.

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

The canonical SMILES for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1.

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

The InChIKey is MIBZUYFNQOVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N6O2S/c1-18(38)28-7-8-29(40-28)22-9-10-33-31-23(22)12-26(35-31)30-24-13-25(34-16-27(24)36-37-30)20-11-21(15-32-14-20)39-17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,33,35)(H,36,37).

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

1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 542.62 g/mol, XLogP of 7.07, 7 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-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 138603678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).