3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide

C13H16FN5O2 — CID 177160550

IUPAC3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide
SMILESCN(CCC(=O)NC=O)c1nn(C)c2cc(N)c(F)cc12
InChIInChI=1S/C13H16FN5O2/c1-18(4-3-12(21)16-7-20)13-8-5-9(14)10(15)6-11(8)19(2)17-13/h5-7H,3-4,15H2,1-2H3,(H,16,20,21)
InChIKeyZXOHGFIKTOHCAN-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.39
Rot. Bonds5

About 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide

3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide (PubChem CID 177160550) has the molecular formula C13H16FN5O2 and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide.

Molecular Properties

Compound Name3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide
PubChem CID177160550
Molecular FormulaC13H16FN5O2
Molecular Weight293.30 g/mol
Exact Mass293.13
IUPAC Name3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide
SMILESCN(CCC(=O)NC=O)c1nn(C)c2cc(N)c(F)cc12
InChIInChI=1S/C13H16FN5O2/c1-18(4-3-12(21)16-7-20)13-8-5-9(14)10(15)6-11(8)19(2)17-13/h5-7H,3-4,15H2,1-2H3,(H,16,20,21)
InChIKeyZXOHGFIKTOHCAN-UHFFFAOYSA-N
XLogP0.39
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide?
The IUPAC name of 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide (CID 177160550) is 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide.
What is the SMILES notation for 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide?
The canonical SMILES for 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide is CN(CCC(=O)NC=O)c1nn(C)c2cc(N)c(F)cc12.
What is the InChIKey of 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide?
The InChIKey is ZXOHGFIKTOHCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O2/c1-18(4-3-12(21)16-7-20)13-8-5-9(14)10(15)6-11(8)19(2)17-13/h5-7H,3-4,15H2,1-2H3,(H,16,20,21).
What are the key properties of 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide?
3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide has a molecular weight of 293.30 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-fluoro-1-methylindazol-3-yl)-methylamino]-N-formylpropanamide is sourced from PubChem (CID 177160550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).