2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde

C23H22ClFN6O2S — CID 87714726

About 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde

2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde (PubChem CID 87714726) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde
• PubChem CID: 87714726
• Molecular Formula: C23H22ClFN6O2S
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.12
• IUPAC Name: 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde
• SMILES: COc1cc(N2CCN(C(C=O)n3nc(-c4nccs4)c4cccnc43)C(C)C2)c(F)cc1Cl
• InChI: InChI=1S/C23H22ClFN6O2S/c1-14-12-29(18-11-19(33-2)16(24)10-17(18)25)7-8-30(14)20(13-32)31-22-15(4-3-5-26-22)21(28-31)23-27-6-9-34-23/h3-6,9-11,13-14,20H,7-8,12H2,1-2H3
• InChIKey: DJVBBZMCJLBVJR-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde (CID 87714726) is 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(-c4nccs4)c4cccnc43)C(C)C2)c(F)cc1Cl.

What is the InChIKey of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde?

The InChIKey is DJVBBZMCJLBVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c1-14-12-29(18-11-19(33-2)16(24)10-17(18)25)7-8-30(14)20(13-32)31-22-15(4-3-5-26-22)21(28-31)23-27-6-9-34-23/h3-6,9-11,13-14,20H,7-8,12H2,1-2H3.

What are the key properties of 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde?

2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde has a molecular weight of 500.99 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]acetaldehyde is sourced from PubChem (CID 87714726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).