(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H13BrFN3O3 — CID 135318986

IUPAC(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC[C@@]12C[C@@H](C(=O)Nc3cc(F)cc(Br)n3)N(C(=O)O)[C@@H]1C2
InChIInChI=1S/C13H13BrFN3O3/c1-13-4-7(18(12(20)21)8(13)5-13)11(19)17-10-3-6(15)2-9(14)16-10/h2-3,7-8H,4-5H2,1H3,(H,20,21)(H,16,17,19)/t7-,8+,13-/m0/s1
InChIKeyVEFVEGDIAWTJDQ-DAROEXNTSA-N
MW358.17 g/mol
LogP2.45
Rot. Bonds2

About (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 135318986) has the molecular formula C13H13BrFN3O3 and a molecular weight of 358.17 g/mol. Its IUPAC name is (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID135318986
Molecular FormulaC13H13BrFN3O3
Molecular Weight358.17 g/mol
Exact Mass357.01
IUPAC Name(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC[C@@]12C[C@@H](C(=O)Nc3cc(F)cc(Br)n3)N(C(=O)O)[C@@H]1C2
InChIInChI=1S/C13H13BrFN3O3/c1-13-4-7(18(12(20)21)8(13)5-13)11(19)17-10-3-6(15)2-9(14)16-10/h2-3,7-8H,4-5H2,1H3,(H,20,21)(H,16,17,19)/t7-,8+,13-/m0/s1
InChIKeyVEFVEGDIAWTJDQ-DAROEXNTSA-N
XLogP2.45
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
CID 146404649
(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
3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166772329
3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166772339
(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163895796
(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(2-phenylethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170089687
(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 151945212
tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135317983
(1R,3S,5R)-2-[2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166517807
(3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130322987
(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-4-(3-methylbutyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170089672
(1S,3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643481

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 135318986) is (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is C[C@@]12C[C@@H](C(=O)Nc3cc(F)cc(Br)n3)N(C(=O)O)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is VEFVEGDIAWTJDQ-DAROEXNTSA-N. The full InChI is InChI=1S/C13H13BrFN3O3/c1-13-4-7(18(12(20)21)8(13)5-13)11(19)17-10-3-6(15)2-9(14)16-10/h2-3,7-8H,4-5H2,1H3,(H,20,21)(H,16,17,19)/t7-,8+,13-/m0/s1.
What are the key properties of (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 358.17 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 135318986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).