(3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide

C14H16BrN3O — CID 95784600

IUPAC(3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide
SMILESCc1cc(Br)ncc1NC(=O)C[C@H](C)n1cccc1
InChIInChI=1S/C14H16BrN3O/c1-10-7-13(15)16-9-12(10)17-14(19)8-11(2)18-5-3-4-6-18/h3-7,9,11H,8H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyGDTXVHVUHMJORS-NSHDSACASA-N
MW322.21 g/mol
LogP3.54
Rot. Bonds4

About (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide

(3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide (PubChem CID 95784600) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide
PubChem CID95784600
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name(3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide
SMILESCc1cc(Br)ncc1NC(=O)C[C@H](C)n1cccc1
InChIInChI=1S/C14H16BrN3O/c1-10-7-13(15)16-9-12(10)17-14(19)8-11(2)18-5-3-4-6-18/h3-7,9,11H,8H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyGDTXVHVUHMJORS-NSHDSACASA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide 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

N-(4,6-dimethyl-2-pyridinyl)-3-pyrrol-1-ylbutanamide
CID 174332471
methyl 2,3-dimethyl-5-[[(3R)-3-pyrrol-1-ylbutanoyl]amino]benzoate
CID 97214314
methyl 2,3-dimethyl-5-[[(3S)-3-pyrrol-1-ylbutanoyl]amino]benzoate
CID 97214315
(3R)-N-(2,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708020
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
CID 75482450
3-pyrrol-1-ylbutanehydrazide;hydrochloride
CID 130629139
(3R)-N-(2-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708012
N-(5-bromo-4-fluoro-2-methylphenyl)-3-pyrazol-1-ylpropanamide
CID 99832953
(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708037
(3S)-N-(2,3-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92707983
(3S)-N-(3,5-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708031
N-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-2-methoxyacetamide
CID 90176651

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide?
The IUPAC name of (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide (CID 95784600) is (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide.
What is the SMILES notation for (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide?
The canonical SMILES for (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide is Cc1cc(Br)ncc1NC(=O)C[C@H](C)n1cccc1.
What is the InChIKey of (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide?
The InChIKey is GDTXVHVUHMJORS-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10-7-13(15)16-9-12(10)17-14(19)8-11(2)18-5-3-4-6-18/h3-7,9,11H,8H2,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide?
(3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide has a molecular weight of 322.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-bromo-4-methyl-3-pyridinyl)-3-pyrrol-1-ylbutanamide is sourced from PubChem (CID 95784600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).