(3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide

C19H14F2N4O4 — CID 136707450

IUPAC(3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H14F2N4O4/c20-12-3-6-15(14(21)8-12)25-9-11(7-16(25)26)18(27)22-13-4-1-10(2-5-13)17-23-19(28)29-24-17/h1-6,8,11H,7,9H2,(H,22,27)(H,23,24,28)/t11-/m0/s1
InChIKeyXBZUXDWLTHCXLC-NSHDSACASA-N
MW400.34 g/mol
LogP2.30
Rot. Bonds4

About (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide

(3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 136707450) has the molecular formula C19H14F2N4O4 and a molecular weight of 400.34 g/mol. Its IUPAC name is (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
PubChem CID136707450
Molecular FormulaC19H14F2N4O4
Molecular Weight400.34 g/mol
Exact Mass400.10
IUPAC Name(3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H14F2N4O4/c20-12-3-6-15(14(21)8-12)25-9-11(7-16(25)26)18(27)22-13-4-1-10(2-5-13)17-23-19(28)29-24-17/h1-6,8,11H,7,9H2,(H,22,27)(H,23,24,28)/t11-/m0/s1
InChIKeyXBZUXDWLTHCXLC-NSHDSACASA-N
XLogP2.30
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46404023
1-(2,4-difluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 46404012
1-(2,4-difluorophenyl)-N-(6-morpholin-4-yl-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 55616171
ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46422511
1-(2,4-difluorophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 55978568
N-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55616772
1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416
1-(2,4-difluorophenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 46404177
(3S)-1-(2-chlorophenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 804381
N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551
(3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide
CID 95350696
1-(2,4-difluorophenyl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 46404189

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide (CID 136707450) is (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1.
What is the InChIKey of (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XBZUXDWLTHCXLC-NSHDSACASA-N. The full InChI is InChI=1S/C19H14F2N4O4/c20-12-3-6-15(14(21)8-12)25-9-11(7-16(25)26)18(27)22-13-4-1-10(2-5-13)17-23-19(28)29-24-17/h1-6,8,11H,7,9H2,(H,22,27)(H,23,24,28)/t11-/m0/s1.
What are the key properties of (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 400.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-difluorophenyl)-5-oxo-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 136707450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).