3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide

C13H14BrFN4O2 — CID 166168308

IUPAC3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide
SMILESCN(CCC(=O)NC=O)c1nn(C)c2c(F)c(Br)ccc12
InChIInChI=1S/C13H14BrFN4O2/c1-18(6-5-10(21)16-7-20)13-8-3-4-9(14)11(15)12(8)19(2)17-13/h3-4,7H,5-6H2,1-2H3,(H,16,20,21)
InChIKeyWRIVBDUCRGCJMV-UHFFFAOYSA-N
MW357.18 g/mol
LogP1.57
Rot. Bonds5

About 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide

3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide (PubChem CID 166168308) has the molecular formula C13H14BrFN4O2 and a molecular weight of 357.18 g/mol. Its IUPAC name is 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide.

Molecular Properties

Compound Name3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide
PubChem CID166168308
Molecular FormulaC13H14BrFN4O2
Molecular Weight357.18 g/mol
Exact Mass356.03
IUPAC Name3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide
SMILESCN(CCC(=O)NC=O)c1nn(C)c2c(F)c(Br)ccc12
InChIInChI=1S/C13H14BrFN4O2/c1-18(6-5-10(21)16-7-20)13-8-3-4-9(14)11(15)12(8)19(2)17-13/h3-4,7H,5-6H2,1-2H3,(H,16,20,21)
InChIKeyWRIVBDUCRGCJMV-UHFFFAOYSA-N
XLogP1.57
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide?
The IUPAC name of 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide (CID 166168308) is 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide.
What is the SMILES notation for 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide?
The canonical SMILES for 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide is CN(CCC(=O)NC=O)c1nn(C)c2c(F)c(Br)ccc12.
What is the InChIKey of 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide?
The InChIKey is WRIVBDUCRGCJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O2/c1-18(6-5-10(21)16-7-20)13-8-3-4-9(14)11(15)12(8)19(2)17-13/h3-4,7H,5-6H2,1-2H3,(H,16,20,21).
What are the key properties of 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide?
3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide has a molecular weight of 357.18 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-7-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide is sourced from PubChem (CID 166168308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).