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

C16H16BrF2N3 — CID 66854411

IUPAC(3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
SMILESFc1ccc(N2CC[C@H](NCc3ccc(F)c(Br)c3)C2)cn1
InChIInChI=1S/C16H16BrF2N3/c17-14-7-11(1-3-15(14)18)8-20-12-5-6-22(10-12)13-2-4-16(19)21-9-13/h1-4,7,9,12,20H,5-6,8,10H2/t12-/m0/s1
InChIKeyXNNWHDSUWONONR-LBPRGKRZSA-N
MW368.23 g/mol
LogP3.49
Rot. Bonds4

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

(3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine (PubChem CID 66854411) has the molecular formula C16H16BrF2N3 and a molecular weight of 368.23 g/mol. Its IUPAC name is (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
PubChem CID66854411
Molecular FormulaC16H16BrF2N3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name(3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine
SMILESFc1ccc(N2CC[C@H](NCc3ccc(F)c(Br)c3)C2)cn1
InChIInChI=1S/C16H16BrF2N3/c17-14-7-11(1-3-15(14)18)8-20-12-5-6-22(10-12)13-2-4-16(19)21-9-13/h1-4,7,9,12,20H,5-6,8,10H2/t12-/m0/s1
InChIKeyXNNWHDSUWONONR-LBPRGKRZSA-N
XLogP3.49
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.49
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 (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine (CID 66854411) is (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine is Fc1ccc(N2CC[C@H](NCc3ccc(F)c(Br)c3)C2)cn1.
What is the InChIKey of (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine?
The InChIKey is XNNWHDSUWONONR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16BrF2N3/c17-14-7-11(1-3-15(14)18)8-20-12-5-6-22(10-12)13-2-4-16(19)21-9-13/h1-4,7,9,12,20H,5-6,8,10H2/t12-/m0/s1.
What are the key properties of (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine?
(3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine has a molecular weight of 368.23 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine is sourced from PubChem (CID 66854411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).