2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide

C16H16FN5O2 — CID 58631053

IUPAC2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
SMILES[N-]=[N+]=NCC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C16H16FN5O2/c17-8-14(21-15(23)10-20-22-18)16(24)12-5-3-11(4-6-12)13-2-1-7-19-9-13/h1-7,9,14,16,24H,8,10H2,(H,21,23)/t14-,16-/m1/s1
InChIKeyAYRCKQVGBCLZAU-GDBMZVCRSA-N
MW329.34 g/mol
LogP2.55
Rot. Bonds7

About 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide

2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide (PubChem CID 58631053) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
PubChem CID58631053
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
SMILES[N-]=[N+]=NCC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C16H16FN5O2/c17-8-14(21-15(23)10-20-22-18)16(24)12-5-3-11(4-6-12)13-2-1-7-19-9-13/h1-7,9,14,16,24H,8,10H2,(H,21,23)/t14-,16-/m1/s1
InChIKeyAYRCKQVGBCLZAU-GDBMZVCRSA-N
XLogP2.55
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
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 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The IUPAC name of 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide (CID 58631053) is 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide is [N-]=[N+]=NCC(=O)N[C@H](CF)[C@H](O)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
The InChIKey is AYRCKQVGBCLZAU-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H16FN5O2/c17-8-14(21-15(23)10-20-22-18)16(24)12-5-3-11(4-6-12)13-2-1-7-19-9-13/h1-7,9,14,16,24H,8,10H2,(H,21,23)/t14-,16-/m1/s1.
What are the key properties of 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide?
2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide has a molecular weight of 329.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 58631053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).