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

C20H20F2N2O4 — CID 170337412

IUPAC(1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-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)nc(-c2ccc(F)cc2)c1F
InChIInChI=1S/C20H20F2N2O4/c1-20(2,27)14-7-15(28-18-12-8-24(19(25)26)9-13(12)18)23-17(16(14)22)10-3-5-11(21)6-4-10/h3-7,12-13,18,27H,8-9H2,1-2H3,(H,25,26)/t12-,13+,18?
InChIKeyQEMSAVLYGSURAY-NCNPBXTDSA-N
MW390.39 g/mol
LogP3.24
Rot. Bonds4

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

(1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 170337412) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID170337412
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name(1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-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)nc(-c2ccc(F)cc2)c1F
InChIInChI=1S/C20H20F2N2O4/c1-20(2,27)14-7-15(28-18-12-8-24(19(25)26)9-13(12)18)23-17(16(14)22)10-3-5-11(21)6-4-10/h3-7,12-13,18,27H,8-9H2,1-2H3,(H,25,26)/t12-,13+,18?
InChIKeyQEMSAVLYGSURAY-NCNPBXTDSA-N
XLogP3.24
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 170337412) is (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-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)nc(-c2ccc(F)cc2)c1F.
What is the InChIKey of (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is QEMSAVLYGSURAY-NCNPBXTDSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-20(2,27)14-7-15(28-18-12-8-24(19(25)26)9-13(12)18)23-17(16(14)22)10-3-5-11(21)6-4-10/h3-7,12-13,18,27H,8-9H2,1-2H3,(H,25,26)/t12-,13+,18?.
What are the key properties of (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 170337412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).