3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid

C10H11F3N4O3 — CID 106897256

IUPAC3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1cccnn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H11F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)14-5-6-3-2-4-15-17-6/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeyUTWSDXWTWICRMN-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.68
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 106897256) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID106897256
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCc1cccnn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H11F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)14-5-6-3-2-4-15-17-6/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeyUTWSDXWTWICRMN-UHFFFAOYSA-N
XLogP0.68
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(pyridazin-3-ylmethyl)urea
CID 106831656
2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 106897275
2-amino-2-methyl-N-(pyridazin-3-ylmethyl)pentanamide
CID 106896146
1-(pyridazin-3-ylmethyl)-3-[(4-trimethylsilylphenyl)methyl]urea
CID 122154804
3-amino-2,2-dimethyl-N-(pyridazin-3-ylmethyl)propanamide
CID 106895482
2-amino-2-methyl-N-(pyridazin-3-ylmethyl)butanamide
CID 106896008
2-(tert-butylamino)-N-(pyridazin-3-ylmethyl)acetamide
CID 106834522
(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897193
2-amino-3,3-dimethyl-N-(pyridazin-3-ylmethyl)butanamide
CID 106896139
1-[(pyridazin-3-ylmethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 106897054
2-[[2-(pyridazin-3-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106897218
3-amino-2,2-dimethyl-N-(pyridazin-3-ylmethyl)-3-sulfanylidenepropanamide
CID 106896266

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid (CID 106897256) is 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCc1cccnn1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is UTWSDXWTWICRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c1-9(7(18)19,10(11,12)13)16-8(20)14-5-6-3-2-4-15-17-6/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 292.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106897256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).