(3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole

C20H19FN2 — CID 141382414

IUPAC(3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
SMILESFc1ccc(C#Cc2ccc(N3CC[C@H]4CCC[C@H]43)nc2)cc1
InChIInChI=1S/C20H19FN2/c21-18-9-6-15(7-10-18)4-5-16-8-11-20(22-14-16)23-13-12-17-2-1-3-19(17)23/h6-11,14,17,19H,1-3,12-13H2/t17-,19-/m1/s1
InChIKeyZGTZIVRIMDFTKU-IEBWSBKVSA-N
MW306.38 g/mol
LogP4.00
Rot. Bonds1

About (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole

(3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole (PubChem CID 141382414) has the molecular formula C20H19FN2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
PubChem CID141382414
Molecular FormulaC20H19FN2
Molecular Weight306.38 g/mol
Exact Mass306.15
IUPAC Name(3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
SMILESFc1ccc(C#Cc2ccc(N3CC[C@H]4CCC[C@H]43)nc2)cc1
InChIInChI=1S/C20H19FN2/c21-18-9-6-15(7-10-18)4-5-16-8-11-20(22-14-16)23-13-12-17-2-1-3-19(17)23/h6-11,14,17,19H,1-3,12-13H2/t17-,19-/m1/s1
InChIKeyZGTZIVRIMDFTKU-IEBWSBKVSA-N
XLogP4.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The IUPAC name of (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole (CID 141382414) is (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The canonical SMILES for (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole is Fc1ccc(C#Cc2ccc(N3CC[C@H]4CCC[C@H]43)nc2)cc1.
What is the InChIKey of (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The InChIKey is ZGTZIVRIMDFTKU-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H19FN2/c21-18-9-6-15(7-10-18)4-5-16-8-11-20(22-14-16)23-13-12-17-2-1-3-19(17)23/h6-11,14,17,19H,1-3,12-13H2/t17-,19-/m1/s1.
What are the key properties of (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
(3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole has a molecular weight of 306.38 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole is sourced from PubChem (CID 141382414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).