5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine

C19H19F2N3O4 — CID 118590583

IUPAC5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine
SMILESO=[N+]([O-])c1ccc(N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2O[C@H]2CCOC2)cn1
InChIInChI=1S/C19H19F2N3O4/c20-12-1-3-18(28-15-5-6-27-11-15)16(7-12)17-8-13(21)10-23(17)14-2-4-19(22-9-14)24(25)26/h1-4,7,9,13,15,17H,5-6,8,10-11H2/t13-,15-,17+/m0/s1
InChIKeyFMJYYIGIDKRBMP-JLJPHGGASA-N
MW391.37 g/mol
LogP3.59
Rot. Bonds5

About 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine

5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine (PubChem CID 118590583) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine.

Molecular Properties

Compound Name5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine
PubChem CID118590583
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine
SMILESO=[N+]([O-])c1ccc(N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2O[C@H]2CCOC2)cn1
InChIInChI=1S/C19H19F2N3O4/c20-12-1-3-18(28-15-5-6-27-11-15)16(7-12)17-8-13(21)10-23(17)14-2-4-19(22-9-14)24(25)26/h1-4,7,9,13,15,17H,5-6,8,10-11H2/t13-,15-,17+/m0/s1
InChIKeyFMJYYIGIDKRBMP-JLJPHGGASA-N
XLogP3.59
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine?
The IUPAC name of 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine (CID 118590583) is 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine.
What is the SMILES notation for 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine?
The canonical SMILES for 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine is O=[N+]([O-])c1ccc(N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2O[C@H]2CCOC2)cn1.
What is the InChIKey of 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine?
The InChIKey is FMJYYIGIDKRBMP-JLJPHGGASA-N. The full InChI is InChI=1S/C19H19F2N3O4/c20-12-1-3-18(28-15-5-6-27-11-15)16(7-12)17-8-13(21)10-23(17)14-2-4-19(22-9-14)24(25)26/h1-4,7,9,13,15,17H,5-6,8,10-11H2/t13-,15-,17+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine?
5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine has a molecular weight of 391.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine is sourced from PubChem (CID 118590583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).