N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C17H20BrN5O — CID 153456699

IUPACN-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cn(CC23CC(C(=O)Nc4nc(Br)ccc4C)NC2C3)cn1
InChIInChI=1S/C17H20BrN5O/c1-10-3-4-14(18)21-15(10)22-16(24)12-5-17(6-13(17)20-12)8-23-7-11(2)19-9-23/h3-4,7,9,12-13,20H,5-6,8H2,1-2H3,(H,21,22,24)
InChIKeyGQKVOQXCDNNLQD-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.42
Rot. Bonds4

About N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153456699) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153456699
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC NameN-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cn(CC23CC(C(=O)Nc4nc(Br)ccc4C)NC2C3)cn1
InChIInChI=1S/C17H20BrN5O/c1-10-3-4-14(18)21-15(10)22-16(24)12-5-17(6-13(17)20-12)8-23-7-11(2)19-9-23/h3-4,7,9,12-13,20H,5-6,8H2,1-2H3,(H,21,22,24)
InChIKeyGQKVOQXCDNNLQD-UHFFFAOYSA-N
XLogP2.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153456699) is N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cn(CC23CC(C(=O)Nc4nc(Br)ccc4C)NC2C3)cn1.
What is the InChIKey of N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GQKVOQXCDNNLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O/c1-10-3-4-14(18)21-15(10)22-16(24)12-5-17(6-13(17)20-12)8-23-7-11(2)19-9-23/h3-4,7,9,12-13,20H,5-6,8H2,1-2H3,(H,21,22,24).
What are the key properties of N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 390.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylimidazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 153456699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).