2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide

C29H27FN6O2S — CID 166041916

About 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166041916) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 166041916
• Molecular Formula: C29H27FN6O2S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CN1CCN(c2ccc(-c3ccc4c(n3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4)cc2)CC1
• InChI: InChI=1S/C29H27FN6O2S/c1-34-12-14-35(15-13-34)23-8-5-19(6-9-23)24-10-7-21-18-36(28(38)25(21)32-24)26(20-3-2-4-22(30)17-20)27(37)33-29-31-11-16-39-29/h2-11,16-17,26H,12-15,18H2,1H3,(H,31,33,37)
• InChIKey: JTUCBDMSXUZENI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 166041916) is 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4c(n3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4)cc2)CC1.

What is the InChIKey of 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is JTUCBDMSXUZENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2S/c1-34-12-14-35(15-13-34)23-8-5-19(6-9-23)24-10-7-21-18-36(28(38)25(21)32-24)26(20-3-2-4-22(30)17-20)27(37)33-29-31-11-16-39-29/h2-11,16-17,26H,12-15,18H2,1H3,(H,31,33,37).

What are the key properties of 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 542.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166041916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).