N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide

C19H21I2N5O2 — CID 173161581

About N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide

N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide (PubChem CID 173161581) has the molecular formula C19H21I2N5O2 and a molecular weight of 605.22 g/mol. Its IUPAC name is N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
• PubChem CID: 173161581
• Molecular Formula: C19H21I2N5O2
• Molecular Weight: 605.22 g/mol
• Exact Mass: 604.98
• IUPAC Name: N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
• SMILES: CC(c1ccccc1I)N1CC[C@@H](Nc2cnc(C=CC(=O)NO)cn2)C1I
• InChI: InChI=1S/C19H21I2N5O2/c1-12(14-4-2-3-5-15(14)20)26-9-8-16(19(26)21)24-17-11-22-13(10-23-17)6-7-18(27)25-28/h2-7,10-12,16,19,28H,8-9H2,1H3,(H,23,24)(H,25,27)/t12?,16-,19?/m1/s1
• InChIKey: PKNUULLIYSKREL-WHROBYLRSA-N
• XLogP: 3.61
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.22
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?

The IUPAC name of N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide (CID 173161581) is N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide.

What is the SMILES notation for N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?

The canonical SMILES for N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide is CC(c1ccccc1I)N1CC[C@@H](Nc2cnc(C=CC(=O)NO)cn2)C1I.

What is the InChIKey of N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?

The InChIKey is PKNUULLIYSKREL-WHROBYLRSA-N. The full InChI is InChI=1S/C19H21I2N5O2/c1-12(14-4-2-3-5-15(14)20)26-9-8-16(19(26)21)24-17-11-22-13(10-23-17)6-7-18(27)25-28/h2-7,10-12,16,19,28H,8-9H2,1H3,(H,23,24)(H,25,27)/t12?,16-,19?/m1/s1.

What are the key properties of N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?

N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide has a molecular weight of 605.22 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[5-[[(3R)-2-iodo-1-[1-(2-iodophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 173161581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).