1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C11H13ClFN3 — CID 22646843

IUPAC1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFc1cc(N2CCC3CNCC32)cnc1Cl
InChIInChI=1S/C11H13ClFN3/c12-11-9(13)3-8(5-15-11)16-2-1-7-4-14-6-10(7)16/h3,5,7,10,14H,1-2,4,6H2
InChIKeyMBGYBSKNPANADU-UHFFFAOYSA-N
MW241.70 g/mol
LogP1.67
Rot. Bonds1

About 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 22646843) has the molecular formula C11H13ClFN3 and a molecular weight of 241.70 g/mol. Its IUPAC name is 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID22646843
Molecular FormulaC11H13ClFN3
Molecular Weight241.70 g/mol
Exact Mass241.08
IUPAC Name1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFc1cc(N2CCC3CNCC32)cnc1Cl
InChIInChI=1S/C11H13ClFN3/c12-11-9(13)3-8(5-15-11)16-2-1-7-4-14-6-10(7)16/h3,5,7,10,14H,1-2,4,6H2
InChIKeyMBGYBSKNPANADU-UHFFFAOYSA-N
XLogP1.67
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 22646843) is 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Fc1cc(N2CCC3CNCC32)cnc1Cl.
What is the InChIKey of 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is MBGYBSKNPANADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3/c12-11-9(13)3-8(5-15-11)16-2-1-7-4-14-6-10(7)16/h3,5,7,10,14H,1-2,4,6H2.
What are the key properties of 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 241.70 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 22646843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).