2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide

C24H26FN5O3 — CID 11959146

About 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide

2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (PubChem CID 11959146) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
• PubChem CID: 11959146
• Molecular Formula: C24H26FN5O3
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.20
• IUPAC Name: 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
• SMILES: CNC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12
• InChI: InChI=1S/C24H26FN5O3/c1-14-12-30(15(2)11-29(14)13-16-4-6-17(25)7-5-16)24(33)20-9-8-19-21(28-20)18(10-27-19)22(31)23(32)26-3/h4-10,14-15,27H,11-13H2,1-3H3,(H,26,32)/t14-,15+/m0/s1
• InChIKey: NRUPVSOZCMBIGB-LSDHHAIUSA-N
• XLogP: 2.37
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?

The IUPAC name of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (CID 11959146) is 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.

What is the SMILES notation for 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?

The canonical SMILES for 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is CNC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12.

What is the InChIKey of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?

The InChIKey is NRUPVSOZCMBIGB-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-14-12-30(15(2)11-29(14)13-16-4-6-17(25)7-5-16)24(33)20-9-8-19-21(28-20)18(10-27-19)22(31)23(32)26-3/h4-10,14-15,27H,11-13H2,1-3H3,(H,26,32)/t14-,15+/m0/s1.

What are the key properties of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?

2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide has a molecular weight of 451.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 11959146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).