N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C29H28F2N6O4 — CID 21081472

About N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081472) has the molecular formula C29H28F2N6O4 and a molecular weight of 562.58 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 21081472
• Molecular Formula: C29H28F2N6O4
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.21
• IUPAC Name: N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: CN1CCN(CC(=O)c2c[nH]c3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
• InChI: InChI=1S/C29H28F2N6O4/c1-36-10-12-37(13-11-36)17-23(38)21-16-33-28-27(21)25(8-9-32-28)41-24-7-6-20(15-22(24)31)34-29(40)35-26(39)14-18-2-4-19(30)5-3-18/h2-9,15-16H,10-14,17H2,1H3,(H,32,33)(H2,34,35,39,40)
• InChIKey: MPSRWRRUASWMRM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081472) is N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CN1CCN(CC(=O)c2c[nH]c3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1.

What is the InChIKey of N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is MPSRWRRUASWMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O4/c1-36-10-12-37(13-11-36)17-23(38)21-16-33-28-27(21)25(8-9-32-28)41-24-7-6-20(15-22(24)31)34-29(40)35-26(39)14-18-2-4-19(30)5-3-18/h2-9,15-16H,10-14,17H2,1H3,(H,32,33)(H2,34,35,39,40).

What are the key properties of N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 562.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[[3-[2-(4-methylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).