N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide

C26H26Cl2N6O5S — CID 141462239

About N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide (PubChem CID 141462239) has the molecular formula C26H26Cl2N6O5S and a molecular weight of 605.50 g/mol. Its IUPAC name is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide
• PubChem CID: 141462239
• Molecular Formula: C26H26Cl2N6O5S
• Molecular Weight: 605.50 g/mol
• Exact Mass: 604.11
• IUPAC Name: N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)n[nH]c3n2)c1Cl
• InChI: InChI=1S/C26H26Cl2N6O5S/c1-38-19-14-20(39-2)23(28)21(22(19)27)18-9-8-17-24(29-18)31-32-25(17)30-26(35)15-4-6-16(7-5-15)33-10-12-34(13-11-33)40(3,36)37/h4-9,14H,10-13H2,1-3H3,(H2,29,30,31,32,35)
• InChIKey: KBNJUSQLVQXKCQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.50
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide?

The IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide (CID 141462239) is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)n[nH]c3n2)c1Cl.

What is the InChIKey of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide?

The InChIKey is KBNJUSQLVQXKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O5S/c1-38-19-14-20(39-2)23(28)21(22(19)27)18-9-8-17-24(29-18)31-32-25(17)30-26(35)15-4-6-16(7-5-15)33-10-12-34(13-11-33)40(3,36)37/h4-9,14H,10-13H2,1-3H3,(H2,29,30,31,32,35).

What are the key properties of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide?

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide has a molecular weight of 605.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide is sourced from PubChem (CID 141462239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).