(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C14H18BrN3O — CID 163895796

IUPAC(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C
InChIInChI=1S/C14H18BrN3O/c1-8-4-5-11(15)16-12(8)17-13(19)9-6-14(2)7-10(14)18(9)3/h4-5,9-10H,6-7H2,1-3H3,(H,16,17,19)/t9-,10?,14-/m0/s1
InChIKeyQFMBTJRXXGWQGS-GEPZPADCSA-N
MW324.22 g/mol
LogP2.57
Rot. Bonds2

About (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 163895796) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID163895796
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C
InChIInChI=1S/C14H18BrN3O/c1-8-4-5-11(15)16-12(8)17-13(19)9-6-14(2)7-10(14)18(9)3/h4-5,9-10H,6-7H2,1-3H3,(H,16,17,19)/t9-,10?,14-/m0/s1
InChIKeyQFMBTJRXXGWQGS-GEPZPADCSA-N
XLogP2.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166772329
(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318193
(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 126623292
2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 135318592
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318628
(1R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 171817695
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-propanoylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316839
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137462267
(1R,3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643092
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162459708
tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135317983
2-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]acetic acid
CID 135318194

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 163895796) is (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C.
What is the InChIKey of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QFMBTJRXXGWQGS-GEPZPADCSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-8-4-5-11(15)16-12(8)17-13(19)9-6-14(2)7-10(14)18(9)3/h4-5,9-10H,6-7H2,1-3H3,(H,16,17,19)/t9-,10?,14-/m0/s1.
What are the key properties of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 324.22 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163895796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).