(3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid

C21H17F2N3O4 — CID 102594248

IUPAC(3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(F)nc1
InChIInChI=1S/C21H17F2N3O4/c1-30-17-8-7-15(25-20(17)12-6-9-18(23)24-11-12)21(29)26-16(10-19(27)28)13-4-2-3-5-14(13)22/h2-9,11,16H,10H2,1H3,(H,26,29)(H,27,28)/t16-/m0/s1
InChIKeyUQOBRYKMCQJFRF-INIZCTEOSA-N
MW413.38 g/mol
LogP3.38
Rot. Bonds7

About (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid

(3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid (PubChem CID 102594248) has the molecular formula C21H17F2N3O4 and a molecular weight of 413.38 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
PubChem CID102594248
Molecular FormulaC21H17F2N3O4
Molecular Weight413.38 g/mol
Exact Mass413.12
IUPAC Name(3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(F)nc1
InChIInChI=1S/C21H17F2N3O4/c1-30-17-8-7-15(25-20(17)12-6-9-18(23)24-11-12)21(29)26-16(10-19(27)28)13-4-2-3-5-14(13)22/h2-9,11,16H,10H2,1H3,(H,26,29)(H,27,28)/t16-/m0/s1
InChIKeyUQOBRYKMCQJFRF-INIZCTEOSA-N
XLogP3.38
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.38
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 (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid (CID 102594248) is (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(F)nc1.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is UQOBRYKMCQJFRF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17F2N3O4/c1-30-17-8-7-15(25-20(17)12-6-9-18(23)24-11-12)21(29)26-16(10-19(27)28)13-4-2-3-5-14(13)22/h2-9,11,16H,10H2,1H3,(H,26,29)(H,27,28)/t16-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid?
(3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 413.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-3-[[6-(6-fluoro-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 102594248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).