N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride

C16H17BrClF2N3 — CID 68963775

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(N2CCC(NCc3ccc(Br)cc3F)C2)cn1
InChIInChI=1S/C16H16BrF2N3.ClH/c17-12-2-1-11(15(18)7-12)8-20-13-5-6-22(10-13)14-3-4-16(19)21-9-14;/h1-4,7,9,13,20H,5-6,8,10H2;1H
InChIKeyFKHCQXYMXCEIAG-UHFFFAOYSA-N
MW404.69 g/mol
LogP3.91
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride

N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 68963775) has the molecular formula C16H17BrClF2N3 and a molecular weight of 404.69 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
PubChem CID68963775
Molecular FormulaC16H17BrClF2N3
Molecular Weight404.69 g/mol
Exact Mass403.03
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(N2CCC(NCc3ccc(Br)cc3F)C2)cn1
InChIInChI=1S/C16H16BrF2N3.ClH/c17-12-2-1-11(15(18)7-12)8-20-13-5-6-22(10-13)14-3-4-16(19)21-9-14;/h1-4,7,9,13,20H,5-6,8,10H2;1H
InChIKeyFKHCQXYMXCEIAG-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
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 N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride (CID 68963775) is N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride is Cl.Fc1ccc(N2CCC(NCc3ccc(Br)cc3F)C2)cn1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is FKHCQXYMXCEIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3.ClH/c17-12-2-1-11(15(18)7-12)8-20-13-5-6-22(10-13)14-3-4-16(19)21-9-14;/h1-4,7,9,13,20H,5-6,8,10H2;1H.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride?
N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 404.69 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 68963775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).