1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one

C18H18F3N5O — CID 53317627

IUPAC1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one
SMILESN[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCC1=O
InChIInChI=1S/C18H18F3N5O/c19-11-5-13(21)12(20)4-10(11)15-6-17(24-9-23-15)25-7-14(22)16(8-25)26-3-1-2-18(26)27/h4-6,9,14,16H,1-3,7-8,22H2/t14-,16-/m0/s1
InChIKeyAHMISODBMDDBSB-HOCLYGCPSA-N
MW377.37 g/mol
LogP1.70
Rot. Bonds3

About 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one

1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one (PubChem CID 53317627) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one
PubChem CID53317627
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one
SMILESN[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCC1=O
InChIInChI=1S/C18H18F3N5O/c19-11-5-13(21)12(20)4-10(11)15-6-17(24-9-23-15)25-7-14(22)16(8-25)26-3-1-2-18(26)27/h4-6,9,14,16H,1-3,7-8,22H2/t14-,16-/m0/s1
InChIKeyAHMISODBMDDBSB-HOCLYGCPSA-N
XLogP1.70
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one (CID 53317627) is 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one is N[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCC1=O.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one?
The InChIKey is AHMISODBMDDBSB-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-11-5-13(21)12(20)4-10(11)15-6-17(24-9-23-15)25-7-14(22)16(8-25)26-3-1-2-18(26)27/h4-6,9,14,16H,1-3,7-8,22H2/t14-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one has a molecular weight of 377.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[6-(2,4,5-trifluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 53317627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).