1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride

C17H17BrClF4N3 — CID 87635685

IUPAC1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(CNC2CCN(c3ccc(Br)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16BrF4N3.ClH/c18-12-2-4-16(24-9-12)25-6-5-14(10-25)23-8-11-1-3-13(19)7-15(11)17(20,21)22;/h1-4,7,9,14,23H,5-6,8,10H2;1H
InChIKeyZLTKJNORWLTKQU-UHFFFAOYSA-N
MW454.69 g/mol
LogP4.79
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride

1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 87635685) has the molecular formula C17H17BrClF4N3 and a molecular weight of 454.69 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID87635685
Molecular FormulaC17H17BrClF4N3
Molecular Weight454.69 g/mol
Exact Mass453.02
IUPAC Name1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(CNC2CCN(c3ccc(Br)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16BrF4N3.ClH/c18-12-2-4-16(24-9-12)25-6-5-14(10-25)23-8-11-1-3-13(19)7-15(11)17(20,21)22;/h1-4,7,9,14,23H,5-6,8,10H2;1H
InChIKeyZLTKJNORWLTKQU-UHFFFAOYSA-N
XLogP4.79
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride (CID 87635685) is 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride is Cl.Fc1ccc(CNC2CCN(c3ccc(Br)cn3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is ZLTKJNORWLTKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF4N3.ClH/c18-12-2-4-16(24-9-12)25-6-5-14(10-25)23-8-11-1-3-13(19)7-15(11)17(20,21)22;/h1-4,7,9,14,23H,5-6,8,10H2;1H.
What are the key properties of 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 454.69 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 87635685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).