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

C27H27Cl2FN6O3 — CID 118893300

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

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide (PubChem CID 118893300) has the molecular formula C27H27Cl2FN6O3 and a molecular weight of 573.46 g/mol. Its IUPAC name is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide
• PubChem CID: 118893300
• Molecular Formula: C27H27Cl2FN6O3
• Molecular Weight: 573.46 g/mol
• Exact Mass: 572.15
• IUPAC Name: N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNC(C)(C)C5)c(F)c4)n[nH]c3n2)c1Cl
• InChI: InChI=1S/C27H27Cl2FN6O3/c1-27(2)13-36(10-9-31-27)18-8-5-14(11-16(18)30)26(37)33-25-15-6-7-17(32-24(15)34-35-25)21-22(28)19(38-3)12-20(39-4)23(21)29/h5-8,11-12,31H,9-10,13H2,1-4H3,(H2,32,33,34,35,37)
• InChIKey: CPCLTQATJKZBMG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.46
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide?

The IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide (CID 118893300) is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide.

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

The canonical SMILES for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNC(C)(C)C5)c(F)c4)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-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide?

The InChIKey is CPCLTQATJKZBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN6O3/c1-27(2)13-36(10-9-31-27)18-8-5-14(11-16(18)30)26(37)33-25-15-6-7-17(32-24(15)34-35-25)21-22(28)19(38-3)12-20(39-4)23(21)29/h5-8,11-12,31H,9-10,13H2,1-4H3,(H2,32,33,34,35,37).

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

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide has a molecular weight of 573.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide is sourced from PubChem (CID 118893300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).