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

C18H16ClF2N3O3 — CID 134412332

IUPAC(3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(Cl)ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C18H16ClF2N3O3/c1-24-8-10(9-6-7-11(19)16(27-2)15(9)21)14(18(24)26)17(25)23-13-5-3-4-12(20)22-13/h3-7,10,14H,8H2,1-2H3,(H,22,23,25)/t10-,14+/m1/s1
InChIKeyBQXBNVZGCHLFPB-YGRLFVJLSA-N
MW395.79 g/mol
LogP2.83
Rot. Bonds4

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

(3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412332) has the molecular formula C18H16ClF2N3O3 and a molecular weight of 395.79 g/mol. Its IUPAC name is (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412332
Molecular FormulaC18H16ClF2N3O3
Molecular Weight395.79 g/mol
Exact Mass395.08
IUPAC Name(3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(Cl)ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C18H16ClF2N3O3/c1-24-8-10(9-6-7-11(19)16(27-2)15(9)21)14(18(24)26)17(25)23-13-5-3-4-12(20)22-13/h3-7,10,14H,8H2,1-2H3,(H,22,23,25)/t10-,14+/m1/s1
InChIKeyBQXBNVZGCHLFPB-YGRLFVJLSA-N
XLogP2.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

US20230348426, Example 111
CID 169319436
N-[6-amino-5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-4-chlorobenzamide
CID 68200662
4-chloro-N-[6-(dimethylamino)-5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]benzamide
CID 123950266
(3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide
CID 134412333
(3R,4R)-N-(6-methoxypyridin-2-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412450
(3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412664
4-chloro-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)-2-oxopyrrolidin-3-yl]methyl]benzamide
CID 166933944
6-chloro-2-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 170366192
N-[6-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-fluoro-2-pyridinyl]acetamide
CID 162437369
N-[6-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-5-fluoro-2-pyridinyl]-N-methylacetamide
CID 162437591
6-Chloro-2-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 162437916
2-[(4R)-4-[4-chloro-3-(2-chlorophenoxy)phenyl]-2-oxopyrrolidin-1-yl]pyridine-4-carboxamide
CID 57567123

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412332) is (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is COc1c(Cl)ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)n2)c1F.
What is the InChIKey of (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is BQXBNVZGCHLFPB-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H16ClF2N3O3/c1-24-8-10(9-6-7-11(19)16(27-2)15(9)21)14(18(24)26)17(25)23-13-5-3-4-12(20)22-13/h3-7,10,14H,8H2,1-2H3,(H,22,23,25)/t10-,14+/m1/s1.
What are the key properties of (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 395.79 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).