2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one

C19H16BrN5O — CID 140925388

About 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one

2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 140925388) has the molecular formula C19H16BrN5O and a molecular weight of 410.28 g/mol. Its IUPAC name is 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
• PubChem CID: 140925388
• Molecular Formula: C19H16BrN5O
• Molecular Weight: 410.28 g/mol
• Exact Mass: 409.05
• IUPAC Name: 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
• SMILES: O=C1c2ccccc2CN1c1cccc(-c2nnc3n2[C@@H](CBr)CC3)n1
• InChI: InChI=1S/C19H16BrN5O/c20-10-13-8-9-17-22-23-18(25(13)17)15-6-3-7-16(21-15)24-11-12-4-1-2-5-14(12)19(24)26/h1-7,13H,8-11H2/t13-/m1/s1
• InChIKey: YYUCHROCZXJEHB-CYBMUJFWSA-N
• XLogP: 3.38
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.28
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?

The IUPAC name of 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one (CID 140925388) is 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1cccc(-c2nnc3n2[C@@H](CBr)CC3)n1.

What is the InChIKey of 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?

The InChIKey is YYUCHROCZXJEHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16BrN5O/c20-10-13-8-9-17-22-23-18(25(13)17)15-6-3-7-16(21-15)24-11-12-4-1-2-5-14(12)19(24)26/h1-7,13H,8-11H2/t13-/m1/s1.

What are the key properties of 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one?

2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 410.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5R)-5-(bromomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 140925388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).