(2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C17H17BrFN5O3 — CID 142420631

IUPAC(2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1ccn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1
InChIInChI=1S/C17H17BrFN5O3/c1-10(25)12-5-6-23(22-12)9-16(26)24-8-11(19)7-13(24)17(27)21-15-4-2-3-14(18)20-15/h2-6,11,13H,7-9H2,1H3,(H,20,21,27)/t11-,13+/m1/s1
InChIKeyIBAWINQUOQMAJE-YPMHNXCESA-N
MW438.26 g/mol
LogP1.82
Rot. Bonds5

About (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 142420631) has the molecular formula C17H17BrFN5O3 and a molecular weight of 438.26 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID142420631
Molecular FormulaC17H17BrFN5O3
Molecular Weight438.26 g/mol
Exact Mass437.05
IUPAC Name(2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1ccn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1
InChIInChI=1S/C17H17BrFN5O3/c1-10(25)12-5-6-23(22-12)9-16(26)24-8-11(19)7-13(24)17(27)21-15-4-2-3-14(18)20-15/h2-6,11,13H,7-9H2,1H3,(H,20,21,27)/t11-,13+/m1/s1
InChIKeyIBAWINQUOQMAJE-YPMHNXCESA-N
XLogP1.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 142420631) is (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1ccn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IBAWINQUOQMAJE-YPMHNXCESA-N. The full InChI is InChI=1S/C17H17BrFN5O3/c1-10(25)12-5-6-23(22-12)9-16(26)24-8-11(19)7-13(24)17(27)21-15-4-2-3-14(18)20-15/h2-6,11,13H,7-9H2,1H3,(H,20,21,27)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 438.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylpyrazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 142420631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).