(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one

C11H11ClF3N3O — CID 141420585

IUPAC(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one
SMILESC[C@@H](C(F)F)C1CNC(=O)[C@@H]1c1nc(Cl)ncc1F
InChIInChI=1S/C11H11ClF3N3O/c1-4(9(14)15)5-2-16-10(19)7(5)8-6(13)3-17-11(12)18-8/h3-5,7,9H,2H2,1H3,(H,16,19)/t4-,5?,7+/m1/s1
InChIKeyLEICYAYYFDBEMC-XWGOABOUSA-N
MW293.68 g/mol
LogP2.00
Rot. Bonds3

About (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one

(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one (PubChem CID 141420585) has the molecular formula C11H11ClF3N3O and a molecular weight of 293.68 g/mol. Its IUPAC name is (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one
PubChem CID141420585
Molecular FormulaC11H11ClF3N3O
Molecular Weight293.68 g/mol
Exact Mass293.05
IUPAC Name(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one
SMILESC[C@@H](C(F)F)C1CNC(=O)[C@@H]1c1nc(Cl)ncc1F
InChIInChI=1S/C11H11ClF3N3O/c1-4(9(14)15)5-2-16-10(19)7(5)8-6(13)3-17-11(12)18-8/h3-5,7,9H,2H2,1H3,(H,16,19)/t4-,5?,7+/m1/s1
InChIKeyLEICYAYYFDBEMC-XWGOABOUSA-N
XLogP2.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 56868588
4-(2-Methylpyrimidin-4-yl)pyrrolidin-2-one
CID 115529931
trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464662
trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464678
1-Tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 134521262
Tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-2-oxopyrrolidine-1-carboxylate
CID 134521640
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]-N-ethylacetamide
CID 140269892
3-(2-Chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one
CID 141420556
2-chloro-4-[(3S)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-3-yl]-5-fluoropyrimidine
CID 141420570
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-2-one
CID 141420571
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one
CID 141420574
(3R)-4-[(1R)-1-fluoroethyl]-3-(2-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 141420577

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one (CID 141420585) is (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one is C[C@@H](C(F)F)C1CNC(=O)[C@@H]1c1nc(Cl)ncc1F.
What is the InChIKey of (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one?
The InChIKey is LEICYAYYFDBEMC-XWGOABOUSA-N. The full InChI is InChI=1S/C11H11ClF3N3O/c1-4(9(14)15)5-2-16-10(19)7(5)8-6(13)3-17-11(12)18-8/h3-5,7,9H,2H2,1H3,(H,16,19)/t4-,5?,7+/m1/s1.
What are the key properties of (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one?
(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one has a molecular weight of 293.68 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 141420585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).