5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine

C13H19BrFN3O3S — CID 170302144

IUPAC5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine
SMILESO=S(O)Nc1cc(Br)cnc1OCCCN1CCCC(F)C1
InChIInChI=1S/C13H19BrFN3O3S/c14-10-7-12(17-22(19)20)13(16-8-10)21-6-2-5-18-4-1-3-11(15)9-18/h7-8,11,17H,1-6,9H2,(H,19,20)
InChIKeyKJDIUXHOFPAHPB-UHFFFAOYSA-N
MW396.28 g/mol
LogP2.60
Rot. Bonds7

About 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine

5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine (PubChem CID 170302144) has the molecular formula C13H19BrFN3O3S and a molecular weight of 396.28 g/mol. Its IUPAC name is 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine.

Molecular Properties

Compound Name5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine
PubChem CID170302144
Molecular FormulaC13H19BrFN3O3S
Molecular Weight396.28 g/mol
Exact Mass395.03
IUPAC Name5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine
SMILESO=S(O)Nc1cc(Br)cnc1OCCCN1CCCC(F)C1
InChIInChI=1S/C13H19BrFN3O3S/c14-10-7-12(17-22(19)20)13(16-8-10)21-6-2-5-18-4-1-3-11(15)9-18/h7-8,11,17H,1-6,9H2,(H,19,20)
InChIKeyKJDIUXHOFPAHPB-UHFFFAOYSA-N
XLogP2.60
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine?
The IUPAC name of 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine (CID 170302144) is 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine.
What is the SMILES notation for 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine?
The canonical SMILES for 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine is O=S(O)Nc1cc(Br)cnc1OCCCN1CCCC(F)C1.
What is the InChIKey of 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine?
The InChIKey is KJDIUXHOFPAHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O3S/c14-10-7-12(17-22(19)20)13(16-8-10)21-6-2-5-18-4-1-3-11(15)9-18/h7-8,11,17H,1-6,9H2,(H,19,20).
What are the key properties of 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine?
5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine has a molecular weight of 396.28 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(3-fluoropiperidin-1-yl)propoxy]-3-(sulfinoamino)pyridine is sourced from PubChem (CID 170302144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).