(2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol

C21H31FN2O3 — CID 166975365

IUPAC(2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-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(CCC2CCC2)C1
InChIInChI=1S/C21H31FN2O3/c22-17-5-2-6-18(24-17)23-16-12-27-21(20(26)19(16)25)15-10-9-14(11-15)8-7-13-3-1-4-13/h2,5-6,13-16,19-21,25-26H,1,3-4,7-12H2,(H,23,24)/t14?,15?,16-,19+,20+,21+/m0/s1
InChIKeyJHIWLNSOBVNAGB-BOLOYELPSA-N
MW378.49 g/mol
LogP3.12
Rot. Bonds6

About (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol (PubChem CID 166975365) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol
PubChem CID166975365
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Name(2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-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(CCC2CCC2)C1
InChIInChI=1S/C21H31FN2O3/c22-17-5-2-6-18(24-17)23-16-12-27-21(20(26)19(16)25)15-10-9-14(11-15)8-7-13-3-1-4-13/h2,5-6,13-16,19-21,25-26H,1,3-4,7-12H2,(H,23,24)/t14?,15?,16-,19+,20+,21+/m0/s1
InChIKeyJHIWLNSOBVNAGB-BOLOYELPSA-N
XLogP3.12
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.12
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,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol (CID 166975365) is (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-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(CCC2CCC2)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol?
The InChIKey is JHIWLNSOBVNAGB-BOLOYELPSA-N. The full InChI is InChI=1S/C21H31FN2O3/c22-17-5-2-6-18(24-17)23-16-12-27-21(20(26)19(16)25)15-10-9-14(11-15)8-7-13-3-1-4-13/h2,5-6,13-16,19-21,25-26H,1,3-4,7-12H2,(H,23,24)/t14?,15?,16-,19+,20+,21+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol has a molecular weight of 378.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[3-(2-cyclobutylethyl)cyclopentyl]-5-[(6-fluoro-2-pyridinyl)amino]oxane-3,4-diol is sourced from PubChem (CID 166975365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).