3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C16H19ClFN5 — CID 122154645

About 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 122154645) has the molecular formula C16H19ClFN5 and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

• Compound Name: 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
• PubChem CID: 122154645
• Molecular Formula: C16H19ClFN5
• Molecular Weight: 335.81 g/mol
• Exact Mass: 335.13
• IUPAC Name: 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
• SMILES: Fc1cc(CN2CCCC(c3nnc4n3CCC4)C2)cnc1Cl
• InChI: InChI=1S/C16H19ClFN5/c17-15-13(18)7-11(8-19-15)9-22-5-1-3-12(10-22)16-21-20-14-4-2-6-23(14)16/h7-8,12H,1-6,9-10H2
• InChIKey: PPDASJWEIMTMSI-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.81
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?

The IUPAC name of 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 122154645) is 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

What is the SMILES notation for 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?

The canonical SMILES for 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is Fc1cc(CN2CCCC(c3nnc4n3CCC4)C2)cnc1Cl.

What is the InChIKey of 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?

The InChIKey is PPDASJWEIMTMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5/c17-15-13(18)7-11(8-19-15)9-22-5-1-3-12(10-22)16-21-20-14-4-2-6-23(14)16/h7-8,12H,1-6,9-10H2.

What are the key properties of 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?

3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 335.81 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 122154645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).