2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid

C17H16F3N5O6 — CID 118511834

IUPAC2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid
SMILESCC(=O)OC(C(=O)O)[C@H]1O[C@@H](C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C1=O
InChIInChI=1S/C17H16F3N5O6/c1-8-7-24(15(27)13(30-8)14(16(28)29)31-9(2)26)12-3-4-25(23-12)10-5-11(17(18,19)20)22-21-6-10/h3-6,8,13-14H,7H2,1-2H3,(H,28,29)/t8-,13+,14?/m0/s1
InChIKeyDZPZLFAGUGLZGX-QKVYJTNVSA-N
MW443.34 g/mol
LogP0.82
Rot. Bonds5

About 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid

2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid (PubChem CID 118511834) has the molecular formula C17H16F3N5O6 and a molecular weight of 443.34 g/mol. Its IUPAC name is 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid
PubChem CID118511834
Molecular FormulaC17H16F3N5O6
Molecular Weight443.34 g/mol
Exact Mass443.11
IUPAC Name2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid
SMILESCC(=O)OC(C(=O)O)[C@H]1O[C@@H](C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C1=O
InChIInChI=1S/C17H16F3N5O6/c1-8-7-24(15(27)13(30-8)14(16(28)29)31-9(2)26)12-3-4-25(23-12)10-5-11(17(18,19)20)22-21-6-10/h3-6,8,13-14H,7H2,1-2H3,(H,28,29)/t8-,13+,14?/m0/s1
InChIKeyDZPZLFAGUGLZGX-QKVYJTNVSA-N
XLogP0.82
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid (CID 118511834) is 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid is CC(=O)OC(C(=O)O)[C@H]1O[C@@H](C)CN(c2ccn(-c3cnnc(C(F)(F)F)c3)n2)C1=O.
What is the InChIKey of 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid?
The InChIKey is DZPZLFAGUGLZGX-QKVYJTNVSA-N. The full InChI is InChI=1S/C17H16F3N5O6/c1-8-7-24(15(27)13(30-8)14(16(28)29)31-9(2)26)12-3-4-25(23-12)10-5-11(17(18,19)20)22-21-6-10/h3-6,8,13-14H,7H2,1-2H3,(H,28,29)/t8-,13+,14?/m0/s1.
What are the key properties of 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid?
2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid has a molecular weight of 443.34 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-[(2R,6S)-6-methyl-3-oxo-4-[1-[6-(trifluoromethyl)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 118511834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).