(3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C25H28FN3O — CID 59077784

IUPAC(3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@]1(C#Cc2ccc(N3CC[C@@H](F)C3)nc2Cc2ccccc2)CN2CCC1CC2
InChIInChI=1S/C25H28FN3O/c26-22-11-15-29(17-22)24-7-6-20(23(27-24)16-19-4-2-1-3-5-19)8-12-25(30)18-28-13-9-21(25)10-14-28/h1-7,21-22,30H,9-11,13-18H2/t22-,25-/m1/s1
InChIKeyFFSPYQRSOOITEU-RCZVLFRGSA-N
MW405.52 g/mol
LogP3.03
Rot. Bonds3

About (3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

(3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 59077784) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is (3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID59077784
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name(3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@]1(C#Cc2ccc(N3CC[C@@H](F)C3)nc2Cc2ccccc2)CN2CCC1CC2
InChIInChI=1S/C25H28FN3O/c26-22-11-15-29(17-22)24-7-6-20(23(27-24)16-19-4-2-1-3-5-19)8-12-25(30)18-28-13-9-21(25)10-14-28/h1-7,21-22,30H,9-11,13-18H2/t22-,25-/m1/s1
InChIKeyFFSPYQRSOOITEU-RCZVLFRGSA-N
XLogP3.03
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 59077784) is (3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-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)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is O[C@]1(C#Cc2ccc(N3CC[C@@H](F)C3)nc2Cc2ccccc2)CN2CCC1CC2.
What is the InChIKey of (3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is FFSPYQRSOOITEU-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H28FN3O/c26-22-11-15-29(17-22)24-7-6-20(23(27-24)16-19-4-2-1-3-5-19)8-12-25(30)18-28-13-9-21(25)10-14-28/h1-7,21-22,30H,9-11,13-18H2/t22-,25-/m1/s1.
What are the key properties of (3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-[2-[2-benzyl-6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 405.52 g/mol, XLogP of 3.03, 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)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 59077784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).