(3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one

C21H23F3N4O5S — CID 162609038

IUPAC(3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
SMILESCS(=O)(=O)C1CN(C2=NC=C(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)C=CC2)C1
InChIInChI=1S/C21H23F3N4O5S/c1-34(30,31)16-11-27(12-16)18-4-2-3-14(9-25-18)28-8-7-17(20(28)29)33-15-5-6-19(26-10-15)32-13-21(22,23)24/h2-3,5-6,9-10,16-17H,4,7-8,11-13H2,1H3/t17-/m1/s1
InChIKeyFLADEFIDKJDRGS-QGZVFWFLSA-N
MW500.50 g/mol
LogP1.93
Rot. Bonds6

About (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one

(3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one (PubChem CID 162609038) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
PubChem CID162609038
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC Name(3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
SMILESCS(=O)(=O)C1CN(C2=NC=C(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)C=CC2)C1
InChIInChI=1S/C21H23F3N4O5S/c1-34(30,31)16-11-27(12-16)18-4-2-3-14(9-25-18)28-8-7-17(20(28)29)33-15-5-6-19(26-10-15)32-13-21(22,23)24/h2-3,5-6,9-10,16-17H,4,7-8,11-13H2,1H3/t17-/m1/s1
InChIKeyFLADEFIDKJDRGS-QGZVFWFLSA-N
XLogP1.93
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
(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
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxamide
CID 135306629
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
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
(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one
CID 167004103
ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate
CID 126483218
(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 118417694
4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one
CID 167004120
1-[7-fluoro-3-(1H-indol-2-yl)-2,3-dihydro-1H-inden-5-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 150411717
2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane
CID 142414602

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one?
The IUPAC name of (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) is (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one is CS(=O)(=O)C1CN(C2=NC=C(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)C=CC2)C1.
What is the InChIKey of (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one?
The InChIKey is FLADEFIDKJDRGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-34(30,31)16-11-27(12-16)18-4-2-3-14(9-25-18)28-8-7-17(20(28)29)33-15-5-6-19(26-10-15)32-13-21(22,23)24/h2-3,5-6,9-10,16-17H,4,7-8,11-13H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one?
(3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one has a molecular weight of 500.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one is sourced from PubChem (CID 162609038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).