(4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

C20H27FN4O — CID 42392224

IUPAC(4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESCCn1nc(C)c(CN[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)c1C
InChIInChI=1S/C20H27FN4O/c1-4-25-15(3)19(14(2)23-25)12-22-18-11-20(26)24(13-18)10-9-16-5-7-17(21)8-6-16/h5-8,18,22H,4,9-13H2,1-3H3/t18-/m0/s1
InChIKeyLBPQDOAGDKTQQM-SFHVURJKSA-N
MW358.46 g/mol
LogP2.59
Rot. Bonds7

About (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

(4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 42392224) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID42392224
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name(4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESCCn1nc(C)c(CN[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)c1C
InChIInChI=1S/C20H27FN4O/c1-4-25-15(3)19(14(2)23-25)12-22-18-11-20(26)24(13-18)10-9-16-5-7-17(21)8-6-16/h5-8,18,22H,4,9-13H2,1-3H3/t18-/m0/s1
InChIKeyLBPQDOAGDKTQQM-SFHVURJKSA-N
XLogP2.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one (CID 42392224) is (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one is CCn1nc(C)c(CN[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)c1C.
What is the InChIKey of (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is LBPQDOAGDKTQQM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-4-25-15(3)19(14(2)23-25)12-22-18-11-20(26)24(13-18)10-9-16-5-7-17(21)8-6-16/h5-8,18,22H,4,9-13H2,1-3H3/t18-/m0/s1.
What are the key properties of (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
(4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 358.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 42392224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).