[(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C22H20F9N3O3S — CID 130382392

IUPAC[(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESC[C@@H]1CC(S(=O)(=O)c2ccc(-c3cn(C)nc3C(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H20F9N3O3S/c1-11-7-13(9-34(11)18(35)19(5-6-19)22(29,30)31)38(36,37)16-4-3-12(8-15(16)20(23,24)25)14-10-33(2)32-17(14)21(26,27)28/h3-4,8,10-11,13H,5-7,9H2,1-2H3/t11-,13?/m1/s1
InChIKeyFGCLUNZBEJIWMQ-JTDNENJMSA-N
MW577.47 g/mol
LogP5.23
Rot. Bonds4

About [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 130382392) has the molecular formula C22H20F9N3O3S and a molecular weight of 577.47 g/mol. Its IUPAC name is [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID130382392
Molecular FormulaC22H20F9N3O3S
Molecular Weight577.47 g/mol
Exact Mass577.11
IUPAC Name[(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESC[C@@H]1CC(S(=O)(=O)c2ccc(-c3cn(C)nc3C(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H20F9N3O3S/c1-11-7-13(9-34(11)18(35)19(5-6-19)22(29,30)31)38(36,37)16-4-3-12(8-15(16)20(23,24)25)14-10-33(2)32-17(14)21(26,27)28/h3-4,8,10-11,13H,5-7,9H2,1-2H3/t11-,13?/m1/s1
InChIKeyFGCLUNZBEJIWMQ-JTDNENJMSA-N
XLogP5.23
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 130382392) is [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is C[C@@H]1CC(S(=O)(=O)c2ccc(-c3cn(C)nc3C(F)(F)F)cc2C(F)(F)F)CN1C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is FGCLUNZBEJIWMQ-JTDNENJMSA-N. The full InChI is InChI=1S/C22H20F9N3O3S/c1-11-7-13(9-34(11)18(35)19(5-6-19)22(29,30)31)38(36,37)16-4-3-12(8-15(16)20(23,24)25)14-10-33(2)32-17(14)21(26,27)28/h3-4,8,10-11,13H,5-7,9H2,1-2H3/t11-,13?/m1/s1.
What are the key properties of [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 577.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 130382392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).