methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

C13H13FN4O3 — CID 103874632

IUPACmethyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cccc(F)n1
InChIInChI=1S/C13H13FN4O3/c1-21-13(20)10(5-8-6-15-7-16-8)18-12(19)9-3-2-4-11(14)17-9/h2-4,6-7,10H,5H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyTZCPZYLQVIFSCZ-JTQLQIEISA-N
MW292.27 g/mol
LogP0.46
Rot. Bonds5

About methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 103874632) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID103874632
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Namemethyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cccc(F)n1
InChIInChI=1S/C13H13FN4O3/c1-21-13(20)10(5-8-6-15-7-16-8)18-12(19)9-3-2-4-11(14)17-9/h2-4,6-7,10H,5H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyTZCPZYLQVIFSCZ-JTQLQIEISA-N
XLogP0.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
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 methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 103874632) is methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cccc(F)n1.
What is the InChIKey of methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is TZCPZYLQVIFSCZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-21-13(20)10(5-8-6-15-7-16-8)18-12(19)9-3-2-4-11(14)17-9/h2-4,6-7,10H,5H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 292.27 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(6-fluoropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 103874632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).