3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol

C23H19FN2O2 — CID 68807009

IUPAC3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol
SMILESOc1cccc(C#Cc2ccc(N3CCC(Oc4ccccc4F)C3)nc2)c1
InChIInChI=1S/C23H19FN2O2/c24-21-6-1-2-7-22(21)28-20-12-13-26(16-20)23-11-10-18(15-25-23)9-8-17-4-3-5-19(27)14-17/h1-7,10-11,14-15,20,27H,12-13,16H2
InChIKeyWSBPFRVTGRDGMQ-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.98
Rot. Bonds3

About 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol

3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol (PubChem CID 68807009) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol.

Molecular Properties

Compound Name3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol
PubChem CID68807009
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol
SMILESOc1cccc(C#Cc2ccc(N3CCC(Oc4ccccc4F)C3)nc2)c1
InChIInChI=1S/C23H19FN2O2/c24-21-6-1-2-7-22(21)28-20-12-13-26(16-20)23-11-10-18(15-25-23)9-8-17-4-3-5-19(27)14-17/h1-7,10-11,14-15,20,27H,12-13,16H2
InChIKeyWSBPFRVTGRDGMQ-UHFFFAOYSA-N
XLogP3.98
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.98
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 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol?
The IUPAC name of 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol (CID 68807009) is 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol.
What is the SMILES notation for 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol?
The canonical SMILES for 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol is Oc1cccc(C#Cc2ccc(N3CCC(Oc4ccccc4F)C3)nc2)c1.
What is the InChIKey of 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol?
The InChIKey is WSBPFRVTGRDGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c24-21-6-1-2-7-22(21)28-20-12-13-26(16-20)23-11-10-18(15-25-23)9-8-17-4-3-5-19(27)14-17/h1-7,10-11,14-15,20,27H,12-13,16H2.
What are the key properties of 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol?
3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol has a molecular weight of 374.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]ethynyl]phenol is sourced from PubChem (CID 68807009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).