methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C25H25F3N4O5S — CID 66771276

IUPACmethyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)nn1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C25H25F3N4O5S/c1-15-11-23(32(30-15)18-8-6-7-17(12-18)29-16(2)33)31-14-19(13-21(31)24(34)37-3)38(35,36)22-10-5-4-9-20(22)25(26,27)28/h4-12,19,21H,13-14H2,1-3H3,(H,29,33)/t19-,21-/m1/s1
InChIKeyNVRHASDUMMKECW-TZIWHRDSSA-N
MW550.56 g/mol
LogP3.75
Rot. Bonds6

About methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 66771276) has the molecular formula C25H25F3N4O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID66771276
Molecular FormulaC25H25F3N4O5S
Molecular Weight550.56 g/mol
Exact Mass550.15
IUPAC Namemethyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)nn1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C25H25F3N4O5S/c1-15-11-23(32(30-15)18-8-6-7-17(12-18)29-16(2)33)31-14-19(13-21(31)24(34)37-3)38(35,36)22-10-5-4-9-20(22)25(26,27)28/h4-12,19,21H,13-14H2,1-3H3,(H,29,33)/t19-,21-/m1/s1
InChIKeyNVRHASDUMMKECW-TZIWHRDSSA-N
XLogP3.75
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 66771276) is methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1cc(C)nn1-c1cccc(NC(C)=O)c1.
What is the InChIKey of methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is NVRHASDUMMKECW-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H25F3N4O5S/c1-15-11-23(32(30-15)18-8-6-7-17(12-18)29-16(2)33)31-14-19(13-21(31)24(34)37-3)38(35,36)22-10-5-4-9-20(22)25(26,27)28/h4-12,19,21H,13-14H2,1-3H3,(H,29,33)/t19-,21-/m1/s1.
What are the key properties of methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 550.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66771276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).