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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[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
SMILESCn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Br)nn1
InChIInChI=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
InChIKeyJRZJENPMZBLBSN-JXQTWKCFSA-N
MW519.35 g/mol
LogP2.34
Rot. Bonds5

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 Name1-[[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 CID156826208
Molecular FormulaC21H21BrF2N8O
Molecular Weight519.35 g/mol
Exact Mass518.10
IUPAC Name1-[[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
SMILESCn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Br)nn1
InChIInChI=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
InChIKeyJRZJENPMZBLBSN-JXQTWKCFSA-N
XLogP2.34
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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