6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C13H18BrN3O — CID 138682211

IUPAC6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(Br)ccc2C(N)=O)C(C)(C)C1
InChIInChI=1S/C13H18BrN3O/c1-8-6-13(2,3)17(7-8)12-9(11(15)18)4-5-10(14)16-12/h4-5,8H,6-7H2,1-3H3,(H2,15,18)/t8-/m0/s1
InChIKeyOVMKZRKOFSSGHB-QMMMGPOBSA-N
MW312.21 g/mol
LogP2.57
Rot. Bonds2

About 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 138682211) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID138682211
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(Br)ccc2C(N)=O)C(C)(C)C1
InChIInChI=1S/C13H18BrN3O/c1-8-6-13(2,3)17(7-8)12-9(11(15)18)4-5-10(14)16-12/h4-5,8H,6-7H2,1-3H3,(H2,15,18)/t8-/m0/s1
InChIKeyOVMKZRKOFSSGHB-QMMMGPOBSA-N
XLogP2.57
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 138682211) is 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(Br)ccc2C(N)=O)C(C)(C)C1.
What is the InChIKey of 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is OVMKZRKOFSSGHB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-6-13(2,3)17(7-8)12-9(11(15)18)4-5-10(14)16-12/h4-5,8H,6-7H2,1-3H3,(H2,15,18)/t8-/m0/s1.
What are the key properties of 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 312.21 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 6-bromo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138682211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).