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

C25H27F2N3O — CID 70003489

IUPAC(3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@]1(C#Cc2ccc(N3C[C@@H](F)[C@@H](F)C3)nc2Cc2ccccc2)CN2CCC1CC2
InChIInChI=1S/C25H27F2N3O/c26-21-15-30(16-22(21)27)24-7-6-19(23(28-24)14-18-4-2-1-3-5-18)8-11-25(31)17-29-12-9-20(25)10-13-29/h1-7,20-22,31H,9-10,12-17H2/t21-,22+,25-/m1/s1
InChIKeyADLKNWQPALYMEY-OTNCWRBYSA-N
MW423.51 g/mol
LogP2.98
Rot. Bonds3

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

(3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 70003489) has the molecular formula C25H27F2N3O and a molecular weight of 423.51 g/mol. Its IUPAC name is (3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID70003489
Molecular FormulaC25H27F2N3O
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC Name(3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@]1(C#Cc2ccc(N3C[C@@H](F)[C@@H](F)C3)nc2Cc2ccccc2)CN2CCC1CC2
InChIInChI=1S/C25H27F2N3O/c26-21-15-30(16-22(21)27)24-7-6-19(23(28-24)14-18-4-2-1-3-5-18)8-11-25(31)17-29-12-9-20(25)10-13-29/h1-7,20-22,31H,9-10,12-17H2/t21-,22+,25-/m1/s1
InChIKeyADLKNWQPALYMEY-OTNCWRBYSA-N
XLogP2.98
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.98
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-[(3S,4R)-3,4-difluoropyrrolidin-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-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 70003489) is (3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-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-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is O[C@]1(C#Cc2ccc(N3C[C@@H](F)[C@@H](F)C3)nc2Cc2ccccc2)CN2CCC1CC2.
What is the InChIKey of (3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is ADLKNWQPALYMEY-OTNCWRBYSA-N. The full InChI is InChI=1S/C25H27F2N3O/c26-21-15-30(16-22(21)27)24-7-6-19(23(28-24)14-18-4-2-1-3-5-18)8-11-25(31)17-29-12-9-20(25)10-13-29/h1-7,20-22,31H,9-10,12-17H2/t21-,22+,25-/m1/s1.
What are the key properties of (3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-[2-[2-benzyl-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 423.51 g/mol, XLogP of 2.98, 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-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 70003489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).