1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide

C21H21BrF2N8O — CID 156826208

About 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide

1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide (PubChem CID 156826208) has the molecular formula C21H21BrF2N8O and a molecular weight of 519.35 g/mol. Its IUPAC name is 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide
• PubChem CID: 156826208
• Molecular Formula: C21H21BrF2N8O
• Molecular Weight: 519.35 g/mol
• Exact Mass: 518.10
• IUPAC Name: 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide
• SMILES: Cn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Br)nn1
• InChI: InChI=1S/C21H21BrF2N8O/c1-30-10-25-18-14(3-4-16(18)30)26-20(33)15-9-32(29-28-15)6-11-2-5-17(27-19(11)22)31-7-12-13(8-31)21(12,23)24/h2,5,9-10,12-14H,3-4,6-8H2,1H3,(H,26,33)/t12?,13?,14-/m1/s1
• InChIKey: JRZJENPMZBLBSN-JXQTWKCFSA-N
• XLogP: 2.34
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.35
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide?

The IUPAC name of 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide (CID 156826208) is 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide.

What is the SMILES notation for 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide?

The canonical SMILES for 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide is Cn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Br)nn1.

What is the InChIKey of 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide?

The InChIKey is JRZJENPMZBLBSN-JXQTWKCFSA-N. The full InChI is InChI=1S/C21H21BrF2N8O/c1-30-10-25-18-14(3-4-16(18)30)26-20(33)15-9-32(29-28-15)6-11-2-5-17(27-19(11)22)31-7-12-13(8-31)21(12,23)24/h2,5,9-10,12-14H,3-4,6-8H2,1H3,(H,26,33)/t12?,13?,14-/m1/s1.

What are the key properties of 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide?

1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide has a molecular weight of 519.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide is sourced from PubChem (CID 156826208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).