(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one

C23H30FN5O3S — CID 167004103

IUPAC(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one
SMILESCC(C)SC1CN(c2ncc(N3CC[C@@H](Oc4ccc(OCC(C)(C)F)nc4)C3=O)cn2)C1
InChIInChI=1S/C23H30FN5O3S/c1-15(2)33-18-12-28(13-18)22-26-9-16(10-27-22)29-8-7-19(21(29)30)32-17-5-6-20(25-11-17)31-14-23(3,4)24/h5-6,9-11,15,18-19H,7-8,12-14H2,1-4H3/t19-/m1/s1
InChIKeyVBGAADHHWXEXNA-LJQANCHMSA-N
MW475.59 g/mol
LogP3.51
Rot. Bonds9

About (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one

(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one (PubChem CID 167004103) has the molecular formula C23H30FN5O3S and a molecular weight of 475.59 g/mol. Its IUPAC name is (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one
PubChem CID167004103
Molecular FormulaC23H30FN5O3S
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one
SMILESCC(C)SC1CN(c2ncc(N3CC[C@@H](Oc4ccc(OCC(C)(C)F)nc4)C3=O)cn2)C1
InChIInChI=1S/C23H30FN5O3S/c1-15(2)33-18-12-28(13-18)22-26-9-16(10-27-22)29-8-7-19(21(29)30)32-17-5-6-20(25-11-17)31-14-23(3,4)24/h5-6,9-11,15,18-19H,7-8,12-14H2,1-4H3/t19-/m1/s1
InChIKeyVBGAADHHWXEXNA-LJQANCHMSA-N
XLogP3.51
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate
CID 135306598
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
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)-3-[4-(4-fluoro-4-methylpentanoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
CID 167004254
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
1-[5-[(3R)-3-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
CID 139437027
2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane
CID 142414602
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)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 162609038
(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]sulfanyl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 167004173

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one?
The IUPAC name of (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) is (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one is CC(C)SC1CN(c2ncc(N3CC[C@@H](Oc4ccc(OCC(C)(C)F)nc4)C3=O)cn2)C1.
What is the InChIKey of (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one?
The InChIKey is VBGAADHHWXEXNA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30FN5O3S/c1-15(2)33-18-12-28(13-18)22-26-9-16(10-27-22)29-8-7-19(21(29)30)32-17-5-6-20(25-11-17)31-14-23(3,4)24/h5-6,9-11,15,18-19H,7-8,12-14H2,1-4H3/t19-/m1/s1.
What are the key properties of (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one?
(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one has a molecular weight of 475.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 167004103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).