(2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol

C21H25FN2O3 — CID 166975061

IUPAC(2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](Nc2cccc(F)n2)CO[C@@H]1c1ccc(CC2CCC2)cc1
InChIInChI=1S/C21H25FN2O3/c22-17-5-2-6-18(24-17)23-16-12-27-21(20(26)19(16)25)15-9-7-14(8-10-15)11-13-3-1-4-13/h2,5-10,13,16,19-21,25-26H,1,3-4,11-12H2,(H,23,24)/t16-,19-,20-,21-/m1/s1
InChIKeyHRHXLEMEXGCJBF-QYRPDUKASA-N
MW372.44 g/mol
LogP2.84
Rot. Bonds5

About (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol

(2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol (PubChem CID 166975061) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol
PubChem CID166975061
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](Nc2cccc(F)n2)CO[C@@H]1c1ccc(CC2CCC2)cc1
InChIInChI=1S/C21H25FN2O3/c22-17-5-2-6-18(24-17)23-16-12-27-21(20(26)19(16)25)15-9-7-14(8-10-15)11-13-3-1-4-13/h2,5-10,13,16,19-21,25-26H,1,3-4,11-12H2,(H,23,24)/t16-,19-,20-,21-/m1/s1
InChIKeyHRHXLEMEXGCJBF-QYRPDUKASA-N
XLogP2.84
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol (CID 166975061) is (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@H](Nc2cccc(F)n2)CO[C@@H]1c1ccc(CC2CCC2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol?
The InChIKey is HRHXLEMEXGCJBF-QYRPDUKASA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-17-5-2-6-18(24-17)23-16-12-27-21(20(26)19(16)25)15-9-7-14(8-10-15)11-13-3-1-4-13/h2,5-10,13,16,19-21,25-26H,1,3-4,11-12H2,(H,23,24)/t16-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol?
(2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol has a molecular weight of 372.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[4-(cyclobutylmethyl)phenyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol is sourced from PubChem (CID 166975061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).