[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone

C17H18BrN3O2 — CID 124611130

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone
SMILESNC[C@@H]1CCN(C(=O)c2ccc(Oc3ccc(Br)cc3)nc2)C1
InChIInChI=1S/C17H18BrN3O2/c18-14-2-4-15(5-3-14)23-16-6-1-13(10-20-16)17(22)21-8-7-12(9-19)11-21/h1-6,10,12H,7-9,11,19H2/t12-/m0/s1
InChIKeySUHFOLMSBIYAQO-LBPRGKRZSA-N
MW376.25 g/mol
LogP3.06
Rot. Bonds4

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone (PubChem CID 124611130) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone
PubChem CID124611130
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone
SMILESNC[C@@H]1CCN(C(=O)c2ccc(Oc3ccc(Br)cc3)nc2)C1
InChIInChI=1S/C17H18BrN3O2/c18-14-2-4-15(5-3-14)23-16-6-1-13(10-20-16)17(22)21-8-7-12(9-19)11-21/h1-6,10,12H,7-9,11,19H2/t12-/m0/s1
InChIKeySUHFOLMSBIYAQO-LBPRGKRZSA-N
XLogP3.06
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(4-bromophenoxy)-3-pyridinyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487661
[6-(4-bromophenoxy)-3-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 55787670
[6-(4-bromophenoxy)-3-pyridinyl]-[4-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119559842
[6-(4-bromophenoxy)-3-pyridinyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 166191127
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
(3S)-1-(6-phenoxypyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 94512813
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129367707
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
[(3R)-3-aminopyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129493227
1-[6-(4-bromophenoxy)pyridine-3-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55788479
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(3-chlorophenoxy)phenyl]methanone
CID 124612110

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone (CID 124611130) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone is NC[C@@H]1CCN(C(=O)c2ccc(Oc3ccc(Br)cc3)nc2)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone?
The InChIKey is SUHFOLMSBIYAQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-14-2-4-15(5-3-14)23-16-6-1-13(10-20-16)17(22)21-8-7-12(9-19)11-21/h1-6,10,12H,7-9,11,19H2/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone has a molecular weight of 376.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 124611130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).