N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide

C13H18BrN3O — CID 43640186

IUPACN-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NC1C2CNCC21
InChIInChI=1S/C13H18BrN3O/c1-7(2)17-6-8(14)3-11(17)13(18)16-12-9-4-15-5-10(9)12/h3,6-7,9-10,12,15H,4-5H2,1-2H3,(H,16,18)
InChIKeyPQCMNTCLMREKLP-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.78
Rot. Bonds3

About N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide

N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 43640186) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID43640186
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NC1C2CNCC21
InChIInChI=1S/C13H18BrN3O/c1-7(2)17-6-8(14)3-11(17)13(18)16-12-9-4-15-5-10(9)12/h3,6-7,9-10,12,15H,4-5H2,1-2H3,(H,16,18)
InChIKeyPQCMNTCLMREKLP-UHFFFAOYSA-N
XLogP1.78
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-methylcyclopropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 62408223
4-bromo-N-(3-methylcyclobutyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115670996
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64813510
4-bromo-N-(2,3-dimethylcyclopentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 64908073
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 66213480
N-(azetidin-3-yl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 66188396
4-bromo-N-[(4-ethylcyclohexyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63525824
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640729
4-bromo-N-(2-piperazin-1-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640202
4-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 60956389
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 60955990

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide (CID 43640186) is N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NC1C2CNCC21.
What is the InChIKey of N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is PQCMNTCLMREKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-7(2)17-6-8(14)3-11(17)13(18)16-12-9-4-15-5-10(9)12/h3,6-7,9-10,12,15H,4-5H2,1-2H3,(H,16,18).
What are the key properties of N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 43640186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).