1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C23H25ClFN7O2 — CID 70946568

About 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 70946568) has the molecular formula C23H25ClFN7O2 and a molecular weight of 485.95 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
• PubChem CID: 70946568
• Molecular Formula: C23H25ClFN7O2
• Molecular Weight: 485.95 g/mol
• Exact Mass: 485.17
• IUPAC Name: 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
• InChI: InChI=1S/C23H25ClFN7O2/c1-14-12-30(18-11-19(34-2)16(24)10-17(18)25)8-9-31(14)20(33)13-32-23-15(4-3-5-28-23)21(29-32)22-26-6-7-27-22/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,26,27)/t14-/m0/s1
• InChIKey: DIQJBDCCJHITKD-AWEZNQCLSA-N
• XLogP: 2.32
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.95
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 70946568) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.

What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The InChIKey is DIQJBDCCJHITKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25ClFN7O2/c1-14-12-30(18-11-19(34-2)16(24)10-17(18)25)8-9-31(14)20(33)13-32-23-15(4-3-5-28-23)21(29-32)22-26-6-7-27-22/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,26,27)/t14-/m0/s1.

What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 485.95 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 70946568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).