4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C11H12BrFN6O — CID 142743992

IUPAC4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILES[N-]=[N+]=NCC1(F)CNC(C(=O)Nc2cccc(Br)n2)C1
InChIInChI=1S/C11H12BrFN6O/c12-8-2-1-3-9(17-8)18-10(20)7-4-11(13,5-15-7)6-16-19-14/h1-3,7,15H,4-6H2,(H,17,18,20)
InChIKeyTWEPDBPTFIHSAV-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.16
Rot. Bonds4

About 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 142743992) has the molecular formula C11H12BrFN6O and a molecular weight of 343.16 g/mol. Its IUPAC name is 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID142743992
Molecular FormulaC11H12BrFN6O
Molecular Weight343.16 g/mol
Exact Mass342.02
IUPAC Name4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILES[N-]=[N+]=NCC1(F)CNC(C(=O)Nc2cccc(Br)n2)C1
InChIInChI=1S/C11H12BrFN6O/c12-8-2-1-3-9(17-8)18-10(20)7-4-11(13,5-15-7)6-16-19-14/h1-3,7,15H,4-6H2,(H,17,18,20)
InChIKeyTWEPDBPTFIHSAV-UHFFFAOYSA-N
XLogP2.16
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 142743992) is 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is [N-]=[N+]=NCC1(F)CNC(C(=O)Nc2cccc(Br)n2)C1.
What is the InChIKey of 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is TWEPDBPTFIHSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN6O/c12-8-2-1-3-9(17-8)18-10(20)7-4-11(13,5-15-7)6-16-19-14/h1-3,7,15H,4-6H2,(H,17,18,20).
What are the key properties of 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 343.16 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 142743992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).