(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C17H14F3N3O2 — CID 134412683

IUPAC(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C17H14F3N3O2/c1-23-8-10(9-5-6-11(18)12(19)7-9)15(17(23)25)16(24)22-14-4-2-3-13(20)21-14/h2-7,10,15H,8H2,1H3,(H,21,22,24)/t10-,15+/m1/s1
InChIKeyJPPANSHRDAXENQ-BMIGLBTASA-N
MW349.31 g/mol
LogP2.31
Rot. Bonds3

About (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412683) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412683
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C17H14F3N3O2/c1-23-8-10(9-5-6-11(18)12(19)7-9)15(17(23)25)16(24)22-14-4-2-3-13(20)21-14/h2-7,10,15H,8H2,1H3,(H,21,22,24)/t10-,15+/m1/s1
InChIKeyJPPANSHRDAXENQ-BMIGLBTASA-N
XLogP2.31
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methoxy-2-oxopyrrolidine-3-carboxamide
CID 134412696
(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055222
(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617973
(3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412332
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412268
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
(3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155259832
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
(3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide
CID 134412517
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412683) is (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O.
What is the InChIKey of (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is JPPANSHRDAXENQ-BMIGLBTASA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-23-8-10(9-5-6-11(18)12(19)7-9)15(17(23)25)16(24)22-14-4-2-3-13(20)21-14/h2-7,10,15H,8H2,1H3,(H,21,22,24)/t10-,15+/m1/s1.
What are the key properties of (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 349.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).