3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C22H23ClFN3 — CID 142630614

IUPAC3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCC(CF)(c1ccccc1)N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2
InChIInChI=1S/C22H23ClFN3/c1-21(14-24,16-5-3-2-4-6-16)27-19-7-8-20(27)11-22(10-19,15-25)17-9-18(23)13-26-12-17/h2-6,9,12-13,19-20H,7-8,10-11,14H2,1H3
InChIKeyWVFVOWIPXWHPID-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.01
Rot. Bonds4

About 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 142630614) has the molecular formula C22H23ClFN3 and a molecular weight of 383.90 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID142630614
Molecular FormulaC22H23ClFN3
Molecular Weight383.90 g/mol
Exact Mass383.16
IUPAC Name3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCC(CF)(c1ccccc1)N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2
InChIInChI=1S/C22H23ClFN3/c1-21(14-24,16-5-3-2-4-6-16)27-19-7-8-20(27)11-22(10-19,15-25)17-9-18(23)13-26-12-17/h2-6,9,12-13,19-20H,7-8,10-11,14H2,1H3
InChIKeyWVFVOWIPXWHPID-UHFFFAOYSA-N
XLogP5.01
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile with MolForge

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Related Compounds

2-(6-Chloro-5-phenyl-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44404233
(1R,2R,4R)-2-[6-chloro-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44427411
(1R,2R,4R)-2-[6-chloro-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44427418
Exo-8-[bis(2-chlorophenyl)methyl]-3-(3-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44249047
Exo-8-[bis(2-chlorophenyl)methyl]-3-(4-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44249048
1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
CID 118718266
[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 118718267
alpha-(4-Chlorophenyl)-alpha-(2-(dimethylamino)ethyl)-2-pyridineacetonitrile
CID 103434
3-(5-Chloropyridin-3-yl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18520001
US11214540, Example 24
CID 142475251
(1R,2R,4R)-2-[6-chloro-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-7-(111C)methyl-7-azabicyclo[2.2.1]heptane
CID 44427422
(1R,5S)-3-(5-chloropyridin-3-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 10882065

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 142630614) is 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is CC(CF)(c1ccccc1)N1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is WVFVOWIPXWHPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3/c1-21(14-24,16-5-3-2-4-6-16)27-19-7-8-20(27)11-22(10-19,15-25)17-9-18(23)13-26-12-17/h2-6,9,12-13,19-20H,7-8,10-11,14H2,1H3.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 383.90 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-8-(1-fluoro-2-phenylpropan-2-yl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 142630614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).