2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid

C12H14F3N3O4 — CID 146218550

IUPAC2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c13-12(14,15)10-8(4-16-17-11(10)21)18-3-1-2-7(18)5-22-6-9(19)20/h4,7H,1-3,5-6H2,(H,17,21)(H,19,20)/t7-/m0/s1
InChIKeyHJPXINCGDIIYDU-ZETCQYMHSA-N
MW321.26 g/mol
LogP0.86
Rot. Bonds5

About 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid

2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid (PubChem CID 146218550) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid
PubChem CID146218550
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c13-12(14,15)10-8(4-16-17-11(10)21)18-3-1-2-7(18)5-22-6-9(19)20/h4,7H,1-3,5-6H2,(H,17,21)(H,19,20)/t7-/m0/s1
InChIKeyHJPXINCGDIIYDU-ZETCQYMHSA-N
XLogP0.86
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218965
4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 146218336
2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]acetamide
CID 146218227
4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 163378556
2-[4-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219458
4-[(2S)-2-[[(3S)-3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-hydroxypropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175434789
3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid
CID 167173405
6-[4-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219152
5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one
CID 146218612
4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219236
4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173463
4-[(2S)-2-[[3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219298

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid (CID 146218550) is 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid is O=C(O)COC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid?
The InChIKey is HJPXINCGDIIYDU-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c13-12(14,15)10-8(4-16-17-11(10)21)18-3-1-2-7(18)5-22-6-9(19)20/h4,7H,1-3,5-6H2,(H,17,21)(H,19,20)/t7-/m0/s1.
What are the key properties of 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid?
2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid has a molecular weight of 321.26 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 146218550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).