1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide

C12H14BrN3O2 — CID 114081850

IUPAC1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(N)=O)CCN(C(=O)c2ccnc(Br)c2)C1
InChIInChI=1S/C12H14BrN3O2/c1-12(11(14)18)3-5-16(7-12)10(17)8-2-4-15-9(13)6-8/h2,4,6H,3,5,7H2,1H3,(H2,14,18)
InChIKeyLFBRGDQKXHXYAG-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.18
Rot. Bonds2

About 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide

1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 114081850) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID114081850
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(N)=O)CCN(C(=O)c2ccnc(Br)c2)C1
InChIInChI=1S/C12H14BrN3O2/c1-12(11(14)18)3-5-16(7-12)10(17)8-2-4-15-9(13)6-8/h2,4,6H,3,5,7H2,1H3,(H2,14,18)
InChIKeyLFBRGDQKXHXYAG-UHFFFAOYSA-N
XLogP1.18
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 114037418
8-azaspiro[4.5]decan-8-yl-(2-bromo-4-pyridinyl)methanone
CID 103755510
1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 114082008
8-(2-bromopyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 103755680
(2-bromo-4-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103755134
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
(3-amino-3-methylpyrrolidin-1-yl)-(2-propan-2-yl-4-pyridinyl)methanone
CID 139360995
1-(2-cyclobutyloxypyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120529143
1-(2-iodobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 114082011
4-(2-bromopyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 103755533
1-(4-amino-3-methylbenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317442
1-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090407

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide (CID 114081850) is 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide is CC1(C(N)=O)CCN(C(=O)c2ccnc(Br)c2)C1.
What is the InChIKey of 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is LFBRGDQKXHXYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-12(11(14)18)3-5-16(7-12)10(17)8-2-4-15-9(13)6-8/h2,4,6H,3,5,7H2,1H3,(H2,14,18).
What are the key properties of 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide?
1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 312.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 114081850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).