1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone

C29H40FIN6O — CID 163503901

About 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 163503901) has the molecular formula C29H40FIN6O and a molecular weight of 634.58 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• PubChem CID: 163503901
• Molecular Formula: C29H40FIN6O
• Molecular Weight: 634.58 g/mol
• Exact Mass: 634.23
• IUPAC Name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C(CN2CCN(I)C[C@H]2C)CN1
• InChI: InChI=1S/C29H40FIN6O/c1-20-15-35(25(14-32-20)17-34-9-10-36(31)16-21(34)2)18-27(38)37-19-29(3,4)28-26(37)12-23(13-33-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,32H,9-11,14-19H2,1-4H3/t20-,21-,25?/m1/s1
• InChIKey: CWZDXAGKRYGKPI-NFQZSHQESA-N
• XLogP: 3.45
• TPSA: 54.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 163503901) is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C(CN2CCN(I)C[C@H]2C)CN1.

What is the InChIKey of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The InChIKey is CWZDXAGKRYGKPI-NFQZSHQESA-N. The full InChI is InChI=1S/C29H40FIN6O/c1-20-15-35(25(14-32-20)17-34-9-10-36(31)16-21(34)2)18-27(38)37-19-29(3,4)28-26(37)12-23(13-33-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,32H,9-11,14-19H2,1-4H3/t20-,21-,25?/m1/s1.

What are the key properties of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 634.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 163503901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).