1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone

C26H21FN8OS — CID 137056699

About 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 137056699) has the molecular formula C26H21FN8OS and a molecular weight of 512.57 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
• PubChem CID: 137056699
• Molecular Formula: C26H21FN8OS
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.15
• IUPAC Name: 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
• SMILES: CCNCc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(C(C)=O)s6)c5[nH]4)c3c2F)c1
• InChI: InChI=1S/C26H21FN8OS/c1-3-28-9-14-8-15(11-29-10-14)17-12-31-24-20(21(17)27)23(34-35-24)26-32-22-16(6-7-30-25(22)33-26)19-5-4-18(37-19)13(2)36/h4-8,10-12,28H,3,9H2,1-2H3,(H,30,32,33)(H,31,34,35)
• InChIKey: KHKRCZIVKSBKQH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (CID 137056699) is 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is CCNCc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(C(C)=O)s6)c5[nH]4)c3c2F)c1.

What is the InChIKey of 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?

The InChIKey is KHKRCZIVKSBKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN8OS/c1-3-28-9-14-8-15(11-29-10-14)17-12-31-24-20(21(17)27)23(34-35-24)26-32-22-16(6-7-30-25(22)33-26)19-5-4-18(37-19)13(2)36/h4-8,10-12,28H,3,9H2,1-2H3,(H,30,32,33)(H,31,34,35).

What are the key properties of 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 512.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137056699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).