(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one

C9H8F3N3O — CID 141420574

IUPAC(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one
SMILESO=C1NCC(CF)[C@@H]1c1nc(F)ncc1F
InChIInChI=1S/C9H8F3N3O/c10-1-4-2-13-8(16)6(4)7-5(11)3-14-9(12)15-7/h3-4,6H,1-2H2,(H,13,16)/t4?,6-/m1/s1
InChIKeyKKZCAFIKJPPMRU-BAFYGKSASA-N
MW231.18 g/mol
LogP0.55
Rot. Bonds2

About (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one

(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one (PubChem CID 141420574) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one
PubChem CID141420574
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one
SMILESO=C1NCC(CF)[C@@H]1c1nc(F)ncc1F
InChIInChI=1S/C9H8F3N3O/c10-1-4-2-13-8(16)6(4)7-5(11)3-14-9(12)15-7/h3-4,6H,1-2H2,(H,13,16)/t4?,6-/m1/s1
InChIKeyKKZCAFIKJPPMRU-BAFYGKSASA-N
XLogP0.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one (CID 141420574) is (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one is O=C1NCC(CF)[C@@H]1c1nc(F)ncc1F.
What is the InChIKey of (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one?
The InChIKey is KKZCAFIKJPPMRU-BAFYGKSASA-N. The full InChI is InChI=1S/C9H8F3N3O/c10-1-4-2-13-8(16)6(4)7-5(11)3-14-9(12)15-7/h3-4,6H,1-2H2,(H,13,16)/t4?,6-/m1/s1.
What are the key properties of (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one?
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one has a molecular weight of 231.18 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 141420574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).