(1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C20H21FN2O4 — CID 170337444

IUPAC(1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(O)c1cc(OC2[C@H]3CN(C(=O)O)C[C@@H]23)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H21FN2O4/c1-20(2,26)17-8-13(7-16(22-17)11-3-5-12(21)6-4-11)27-18-14-9-23(19(24)25)10-15(14)18/h3-8,14-15,18,26H,9-10H2,1-2H3,(H,24,25)/t14-,15+,18?
InChIKeyFEZBWFQCPQJVNQ-MVVMVCHASA-N
MW372.40 g/mol
LogP3.10
Rot. Bonds4

About (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 170337444) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID170337444
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name(1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(O)c1cc(OC2[C@H]3CN(C(=O)O)C[C@@H]23)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H21FN2O4/c1-20(2,26)17-8-13(7-16(22-17)11-3-5-12(21)6-4-11)27-18-14-9-23(19(24)25)10-15(14)18/h3-8,14-15,18,26H,9-10H2,1-2H3,(H,24,25)/t14-,15+,18?
InChIKeyFEZBWFQCPQJVNQ-MVVMVCHASA-N
XLogP3.10
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 170337444) is (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(O)c1cc(OC2[C@H]3CN(C(=O)O)C[C@@H]23)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is FEZBWFQCPQJVNQ-MVVMVCHASA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-20(2,26)17-8-13(7-16(22-17)11-3-5-12(21)6-4-11)27-18-14-9-23(19(24)25)10-15(14)18/h3-8,14-15,18,26H,9-10H2,1-2H3,(H,24,25)/t14-,15+,18?.
What are the key properties of (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[2-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 170337444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).