(3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one

C22H25F3N4O5S — CID 174000939

IUPAC(3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one
SMILESCS(=O)(=O)C1CN(/C2=N/C=C(N3CC[C@@H](OC4C=CC(OCC(F)(F)F)=NC4)C3=O)\C=C/C=C2)C1
InChIInChI=1S/C22H25F3N4O5S/c1-35(31,32)17-12-28(13-17)19-5-3-2-4-15(10-26-19)29-9-8-18(21(29)30)34-16-6-7-20(27-11-16)33-14-22(23,24)25/h2-7,10,16-18H,8-9,11-14H2,1H3/b3-2?,4-2-,5-3?,15-4+,15-10+,19-5?,26-10-,26-19+/t16?,18-/m1/s1
InChIKeyJFCGXIPCIUTYNF-UMNZLQGUSA-N
MW514.53 g/mol
LogP1.61
Rot. Bonds5

About (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one

(3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one (PubChem CID 174000939) has the molecular formula C22H25F3N4O5S and a molecular weight of 514.53 g/mol. Its IUPAC name is (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one
PubChem CID174000939
Molecular FormulaC22H25F3N4O5S
Molecular Weight514.53 g/mol
Exact Mass514.15
IUPAC Name(3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one
SMILESCS(=O)(=O)C1CN(/C2=N/C=C(N3CC[C@@H](OC4C=CC(OCC(F)(F)F)=NC4)C3=O)\C=C/C=C2)C1
InChIInChI=1S/C22H25F3N4O5S/c1-35(31,32)17-12-28(13-17)19-5-3-2-4-15(10-26-19)29-9-8-18(21(29)30)34-16-6-7-20(27-11-16)33-14-22(23,24)25/h2-7,10,16-18H,8-9,11-14H2,1H3/b3-2?,4-2-,5-3?,15-4+,15-10+,19-5?,26-10-,26-19+/t16?,18-/m1/s1
InChIKeyJFCGXIPCIUTYNF-UMNZLQGUSA-N
XLogP1.61
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 162609038
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxamide
CID 135306629
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
CID 135306694
N,N-dimethyl-2-[3-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]pyrimidin-2-yl]cyclobutyl]acetamide
CID 167004104
N,N-dimethyl-2-[3-oxo-5-[2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 123393220
(3S,4S)-4-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122104095
3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane
CID 142414605
2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009094
N-cyclopropyl-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonamide
CID 75448162
N-methyl-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]methanesulfonamide
CID 171702378
4-(3-methoxy-2-oxopyrrolidin-1-yl)-N,N-dimethylbenzenesulfonamide
CID 90455170
N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 126794567

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one (CID 174000939) is (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one is CS(=O)(=O)C1CN(/C2=N/C=C(N3CC[C@@H](OC4C=CC(OCC(F)(F)F)=NC4)C3=O)\C=C/C=C2)C1.
What is the InChIKey of (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one?
The InChIKey is JFCGXIPCIUTYNF-UMNZLQGUSA-N. The full InChI is InChI=1S/C22H25F3N4O5S/c1-35(31,32)17-12-28(13-17)19-5-3-2-4-15(10-26-19)29-9-8-18(21(29)30)34-16-6-7-20(27-11-16)33-14-22(23,24)25/h2-7,10,16-18H,8-9,11-14H2,1H3/b3-2?,4-2-,5-3?,15-4+,15-10+,19-5?,26-10-,26-19+/t16?,18-/m1/s1.
What are the key properties of (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one?
(3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one has a molecular weight of 514.53 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2E,4E)-8-(3-methylsulfonylazetidin-1-yl)azocin-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-2,3-dihydropyridin-3-yl]oxy]pyrrolidin-2-one is sourced from PubChem (CID 174000939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).