[5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol

C16H17FN4O2 — CID 59154907

IUPAC[5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol
SMILESCO[C@H](c1ccc(-c2ccc(CO)nc2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H17FN4O2/c1-23-16(15(8-17)20-21-18)12-4-2-11(3-5-12)13-6-7-14(10-22)19-9-13/h2-7,9,15-16,22H,8,10H2,1H3/t15-,16-/m1/s1
InChIKeyDILFWXWVSHVMMF-HZPDHXFCSA-N
MW316.34 g/mol
LogP3.58
Rot. Bonds7

About [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol

[5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol (PubChem CID 59154907) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol
PubChem CID59154907
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name[5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol
SMILESCO[C@H](c1ccc(-c2ccc(CO)nc2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C16H17FN4O2/c1-23-16(15(8-17)20-21-18)12-4-2-11(3-5-12)13-6-7-14(10-22)19-9-13/h2-7,9,15-16,22H,8,10H2,1H3/t15-,16-/m1/s1
InChIKeyDILFWXWVSHVMMF-HZPDHXFCSA-N
XLogP3.58
TPSA91.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol?
The IUPAC name of [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol (CID 59154907) is [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol?
The canonical SMILES for [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol is CO[C@H](c1ccc(-c2ccc(CO)nc2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol?
The InChIKey is DILFWXWVSHVMMF-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-23-16(15(8-17)20-21-18)12-4-2-11(3-5-12)13-6-7-14(10-22)19-9-13/h2-7,9,15-16,22H,8,10H2,1H3/t15-,16-/m1/s1.
What are the key properties of [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol?
[5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol has a molecular weight of 316.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-pyridinyl]methanol is sourced from PubChem (CID 59154907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).