(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C26H30FN3O — CID 59077795

IUPAC(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESC[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@@H]1F
InChIInChI=1S/C26H30FN3O/c1-19-16-30(17-23(19)27)25-8-7-21(24(28-25)15-20-5-3-2-4-6-20)9-12-26(31)18-29-13-10-22(26)11-14-29/h2-8,19,22-23,31H,10-11,13-18H2,1H3/t19-,23+,26-/m1/s1
InChIKeyDXBOVTNKEFPKLH-FRPAHBMMSA-N
MW419.54 g/mol
LogP3.27
Rot. Bonds3

About (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 59077795) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID59077795
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESC[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@@H]1F
InChIInChI=1S/C26H30FN3O/c1-19-16-30(17-23(19)27)25-8-7-21(24(28-25)15-20-5-3-2-4-6-20)9-12-26(31)18-29-13-10-22(26)11-14-29/h2-8,19,22-23,31H,10-11,13-18H2,1H3/t19-,23+,26-/m1/s1
InChIKeyDXBOVTNKEFPKLH-FRPAHBMMSA-N
XLogP3.27
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 59077795) is (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is C[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@@H]1F.
What is the InChIKey of (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is DXBOVTNKEFPKLH-FRPAHBMMSA-N. The full InChI is InChI=1S/C26H30FN3O/c1-19-16-30(17-23(19)27)25-8-7-21(24(28-25)15-20-5-3-2-4-6-20)9-12-26(31)18-29-13-10-22(26)11-14-29/h2-8,19,22-23,31H,10-11,13-18H2,1H3/t19-,23+,26-/m1/s1.
What are the key properties of (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 419.54 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 59077795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).