(3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate

C26H28FN3O6S — CID 142427764

IUPAC(3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2(C)COC2)cc1
InChIInChI=1S/C26H28FN3O6S/c1-17(28-25(32)23-12-22(29-30(23)3)19-4-8-20(27)9-5-19)18-6-10-21(11-7-18)37(33,34)13-24(31)36-16-26(2)14-35-15-26/h4-12,17H,13-16H2,1-3H3,(H,28,32)/t17-/m1/s1
InChIKeyBKJQQTPZUGLGNI-QGZVFWFLSA-N
MW529.59 g/mol
LogP3.07
Rot. Bonds9

About (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate

(3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427764) has the molecular formula C26H28FN3O6S and a molecular weight of 529.59 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427764
Molecular FormulaC26H28FN3O6S
Molecular Weight529.59 g/mol
Exact Mass529.17
IUPAC Name(3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2(C)COC2)cc1
InChIInChI=1S/C26H28FN3O6S/c1-17(28-25(32)23-12-22(29-30(23)3)19-4-8-20(27)9-5-19)18-6-10-21(11-7-18)37(33,34)13-24(31)36-16-26(2)14-35-15-26/h4-12,17H,13-16H2,1-3H3,(H,28,32)/t17-/m1/s1
InChIKeyBKJQQTPZUGLGNI-QGZVFWFLSA-N
XLogP3.07
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate (CID 142427764) is (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate is C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCC2(C)COC2)cc1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is BKJQQTPZUGLGNI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28FN3O6S/c1-17(28-25(32)23-12-22(29-30(23)3)19-4-8-20(27)9-5-19)18-6-10-21(11-7-18)37(33,34)13-24(31)36-16-26(2)14-35-15-26/h4-12,17H,13-16H2,1-3H3,(H,28,32)/t17-/m1/s1.
What are the key properties of (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate?
(3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 529.59 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).