3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide

C19H18F2N4O3 — CID 66558709

About 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide

3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide (PubChem CID 66558709) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide.

Molecular Properties

• Compound Name: 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide
• PubChem CID: 66558709
• Molecular Formula: C19H18F2N4O3
• Molecular Weight: 388.37 g/mol
• Exact Mass: 388.13
• IUPAC Name: 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide
• SMILES: Cc1noc(C)c1-c1c(-c2ccc(O)c(F)c2F)c2c(n1/C(N)=N/O)CCC2
• InChI: InChI=1S/C19H18F2N4O3/c1-8-14(9(2)28-24-8)18-15(11-6-7-13(26)17(21)16(11)20)10-4-3-5-12(10)25(18)19(22)23-27/h6-7,26-27H,3-5H2,1-2H3,(H2,22,23)
• InChIKey: DJTIJCCSEIVHLU-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 109.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.37
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide?

The IUPAC name of 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide (CID 66558709) is 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide.

What is the SMILES notation for 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide?

The canonical SMILES for 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide is Cc1noc(C)c1-c1c(-c2ccc(O)c(F)c2F)c2c(n1/C(N)=N/O)CCC2.

What is the InChIKey of 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide?

The InChIKey is DJTIJCCSEIVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-8-14(9(2)28-24-8)18-15(11-6-7-13(26)17(21)16(11)20)10-4-3-5-12(10)25(18)19(22)23-27/h6-7,26-27H,3-5H2,1-2H3,(H2,22,23).

What are the key properties of 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide?

3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide has a molecular weight of 388.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-5,6-dihydro-4H-cyclopenta[b]pyrrole-1-carboximidamide is sourced from PubChem (CID 66558709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).