(2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C11H13BrFN3O — CID 126622994

IUPAC(2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C11H13BrFN3O/c12-10-3-1-2-8(16-10)6-15-11(17)9-4-7(13)5-14-9/h1-3,7,9,14H,4-6H2,(H,15,17)/t7-,9+/m1/s1
InChIKeyZDNNPRHLESQBDY-APPZFPTMSA-N
MW302.15 g/mol
LogP1.16
Rot. Bonds3

About (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622994) has the molecular formula C11H13BrFN3O and a molecular weight of 302.15 g/mol. Its IUPAC name is (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622994
Molecular FormulaC11H13BrFN3O
Molecular Weight302.15 g/mol
Exact Mass301.02
IUPAC Name(2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C11H13BrFN3O/c12-10-3-1-2-8(16-10)6-15-11(17)9-4-7(13)5-14-9/h1-3,7,9,14H,4-6H2,(H,15,17)/t7-,9+/m1/s1
InChIKeyZDNNPRHLESQBDY-APPZFPTMSA-N
XLogP1.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 126622994) is (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide is O=C(NCc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZDNNPRHLESQBDY-APPZFPTMSA-N. The full InChI is InChI=1S/C11H13BrFN3O/c12-10-3-1-2-8(16-10)6-15-11(17)9-4-7(13)5-14-9/h1-3,7,9,14H,4-6H2,(H,15,17)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 302.15 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).