1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone

C23H24ClF2N7O2 — CID 136595196

About 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 136595196) has the molecular formula C23H24ClF2N7O2 and a molecular weight of 503.94 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone
• PubChem CID: 136595196
• Molecular Formula: C23H24ClF2N7O2
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.16
• IUPAC Name: 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone
• SMILES: O=C(Cn1nc(-c2ncc[nH]2)c2c1N=CCC2)N1CCN(c2cc(OCCF)c(Cl)cc2F)CC1
• InChI: InChI=1S/C23H24ClF2N7O2/c24-16-12-17(26)18(13-19(16)35-11-3-25)31-7-9-32(10-8-31)20(34)14-33-23-15(2-1-4-29-23)21(30-33)22-27-5-6-28-22/h4-6,12-13H,1-3,7-11,14H2,(H,27,28)
• InChIKey: YOLTWWHXOPWSOS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 91.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 136595196) is 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone is O=C(Cn1nc(-c2ncc[nH]2)c2c1N=CCC2)N1CCN(c2cc(OCCF)c(Cl)cc2F)CC1.

What is the InChIKey of 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone?

The InChIKey is YOLTWWHXOPWSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N7O2/c24-16-12-17(26)18(13-19(16)35-11-3-25)31-7-9-32(10-8-31)20(34)14-33-23-15(2-1-4-29-23)21(30-33)22-27-5-6-28-22/h4-6,12-13H,1-3,7-11,14H2,(H,27,28).

What are the key properties of 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone?

1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 503.94 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-2-fluoro-5-(2-fluoroethoxy)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 136595196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).