5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one

C23H20BrF2IN2O2 — CID 172940468

About 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one

5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one (PubChem CID 172940468) has the molecular formula C23H20BrF2IN2O2 and a molecular weight of 601.23 g/mol. Its IUPAC name is 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one
• PubChem CID: 172940468
• Molecular Formula: C23H20BrF2IN2O2
• Molecular Weight: 601.23 g/mol
• Exact Mass: 599.97
• IUPAC Name: 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one
• SMILES: C[C@@H](I)Cn1cc(/C(CC(c2ccc(Br)cc2)c2ccc(F)cc2F)=N/O)ccc1=O
• InChI: InChI=1S/C23H20BrF2IN2O2/c1-14(27)12-29-13-16(4-9-23(29)30)22(28-31)11-20(15-2-5-17(24)6-3-15)19-8-7-18(25)10-21(19)26/h2-10,13-14,20,31H,11-12H2,1H3/b28-22+/t14-,20?/m1/s1
• InChIKey: RNXAUZZGFYZQDC-ZNGRJUJPSA-N
• XLogP: 6.11
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.23
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one?

The IUPAC name of 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one (CID 172940468) is 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one.

What is the SMILES notation for 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one?

The canonical SMILES for 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one is C[C@@H](I)Cn1cc(/C(CC(c2ccc(Br)cc2)c2ccc(F)cc2F)=N/O)ccc1=O.

What is the InChIKey of 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one?

The InChIKey is RNXAUZZGFYZQDC-ZNGRJUJPSA-N. The full InChI is InChI=1S/C23H20BrF2IN2O2/c1-14(27)12-29-13-16(4-9-23(29)30)22(28-31)11-20(15-2-5-17(24)6-3-15)19-8-7-18(25)10-21(19)26/h2-10,13-14,20,31H,11-12H2,1H3/b28-22+/t14-,20?/m1/s1.

What are the key properties of 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one?

5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one has a molecular weight of 601.23 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one is sourced from PubChem (CID 172940468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).