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2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid

C16H16F3N5O5 — CID 90241889

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid
SMILESCC1(C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C(=O)[C@@H](C(O)C(=O)O)O1
InChIInChI=1S/C16H16F3N5O5/c1-15(2)7-23(13(26)12(29-15)11(25)14(27)28)10-3-4-24(22-10)8-5-9(16(17,18)19)21-20-6-8/h3-6,11-12,25H,7H2,1-2H3,(H,27,28)/t11?,12-/m1/s1
InChIKeyWGGLFCPOUSANHS-PIJUOVFKSA-N
MW415.33 g/mol
LogP0.64
Rot. Bonds4

About 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid

2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid (PubChem CID 90241889) has the molecular formula C16H16F3N5O5 and a molecular weight of 415.33 g/mol. Its IUPAC name is 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid
PubChem CID90241889
Molecular FormulaC16H16F3N5O5
Molecular Weight415.33 g/mol
Exact Mass415.11
IUPAC Name2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid
SMILESCC1(C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C(=O)[C@@H](C(O)C(=O)O)O1
InChIInChI=1S/C16H16F3N5O5/c1-15(2)7-23(13(26)12(29-15)11(25)14(27)28)10-3-4-24(22-10)8-5-9(16(17,18)19)21-20-6-8/h3-6,11-12,25H,7H2,1-2H3,(H,27,28)/t11?,12-/m1/s1
InChIKeyWGGLFCPOUSANHS-PIJUOVFKSA-N
XLogP0.64
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid (CID 90241889) is 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid is CC1(C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C(=O)[C@@H](C(O)C(=O)O)O1.
What is the InChIKey of 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid?
The InChIKey is WGGLFCPOUSANHS-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H16F3N5O5/c1-15(2)7-23(13(26)12(29-15)11(25)14(27)28)10-3-4-24(22-10)8-5-9(16(17,18)19)21-20-6-8/h3-6,11-12,25H,7H2,1-2H3,(H,27,28)/t11?,12-/m1/s1.
What are the key properties of 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid?
2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid has a molecular weight of 415.33 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6,6-dimethyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 90241889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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