N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine

C22H27BrFN3O — CID 123264481

IUPACN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
SMILESFc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1Br
InChIInChI=1S/C22H27BrFN3O/c23-20-18(24)13-17(15-27-20)14-25-11-8-21(19-5-1-4-10-26-19)9-12-28-22(16-21)6-2-3-7-22/h1,4-5,10,13,15,25H,2-3,6-9,11-12,14,16H2
InChIKeyGAQNNWRKOXJSTF-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.92
Rot. Bonds6

About N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine

N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine (PubChem CID 123264481) has the molecular formula C22H27BrFN3O and a molecular weight of 448.38 g/mol. Its IUPAC name is N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
PubChem CID123264481
Molecular FormulaC22H27BrFN3O
Molecular Weight448.38 g/mol
Exact Mass447.13
IUPAC NameN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
SMILESFc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1Br
InChIInChI=1S/C22H27BrFN3O/c23-20-18(24)13-17(15-27-20)14-25-11-8-21(19-5-1-4-10-26-19)9-12-28-22(16-21)6-2-3-7-22/h1,4-5,10,13,15,25H,2-3,6-9,11-12,14,16H2
InChIKeyGAQNNWRKOXJSTF-UHFFFAOYSA-N
XLogP4.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476233
N-[(3-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 142746692
N-[(2,6-difluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158672
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 129158750
N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 129106271
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 129158559
N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134316281
N-(pyrazin-2-ylmethyl)-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476252
2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
CID 77476311
N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712365
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 134303897
N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712364

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The IUPAC name of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine (CID 123264481) is N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine.
What is the SMILES notation for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The canonical SMILES for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine is Fc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1Br.
What is the InChIKey of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The InChIKey is GAQNNWRKOXJSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN3O/c23-20-18(24)13-17(15-27-20)14-25-11-8-21(19-5-1-4-10-26-19)9-12-28-22(16-21)6-2-3-7-22/h1,4-5,10,13,15,25H,2-3,6-9,11-12,14,16H2.
What are the key properties of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine has a molecular weight of 448.38 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine is sourced from PubChem (CID 123264481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).