(4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride

C16H17BrClF2N3 — CID 68963773

IUPAC(4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(N2C[C@H](Br)C(NCc3ccccc3)C2F)cn1
InChIInChI=1S/C16H16BrF2N3.ClH/c17-13-10-22(12-6-7-14(18)20-9-12)16(19)15(13)21-8-11-4-2-1-3-5-11;/h1-7,9,13,15-16,21H,8,10H2;1H/t13-,15?,16?;/m0./s1
InChIKeyFKNIXCRRYLKIMZ-CICUMSKTSA-N
MW404.69 g/mol
LogP3.68
Rot. Bonds4

About (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride

(4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 68963773) has the molecular formula C16H17BrClF2N3 and a molecular weight of 404.69 g/mol. Its IUPAC name is (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
PubChem CID68963773
Molecular FormulaC16H17BrClF2N3
Molecular Weight404.69 g/mol
Exact Mass403.03
IUPAC Name(4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(N2C[C@H](Br)C(NCc3ccccc3)C2F)cn1
InChIInChI=1S/C16H16BrF2N3.ClH/c17-13-10-22(12-6-7-14(18)20-9-12)16(19)15(13)21-8-11-4-2-1-3-5-11;/h1-7,9,13,15-16,21H,8,10H2;1H/t13-,15?,16?;/m0./s1
InChIKeyFKNIXCRRYLKIMZ-CICUMSKTSA-N
XLogP3.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride (CID 68963773) is (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride is Cl.Fc1ccc(N2C[C@H](Br)C(NCc3ccccc3)C2F)cn1.
What is the InChIKey of (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is FKNIXCRRYLKIMZ-CICUMSKTSA-N. The full InChI is InChI=1S/C16H16BrF2N3.ClH/c17-13-10-22(12-6-7-14(18)20-9-12)16(19)15(13)21-8-11-4-2-1-3-5-11;/h1-7,9,13,15-16,21H,8,10H2;1H/t13-,15?,16?;/m0./s1.
What are the key properties of (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride?
(4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 404.69 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-benzyl-4-bromo-2-fluoro-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 68963773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).