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

C17H14ClF2N3O3 — CID 134412333

IUPAC(3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(Cl)ccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C17H14ClF2N3O3/c1-26-15-10(18)6-5-8(14(15)20)9-7-21-16(24)13(9)17(25)23-12-4-2-3-11(19)22-12/h2-6,9,13H,7H2,1H3,(H,21,24)(H,22,23,25)/t9-,13-/m1/s1
InChIKeyAOEHMLOTENUILG-NOZJJQNGSA-N
MW381.77 g/mol
LogP2.49
Rot. Bonds4

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

(3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412333) has the molecular formula C17H14ClF2N3O3 and a molecular weight of 381.77 g/mol. Its IUPAC name is (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134412333
Molecular FormulaC17H14ClF2N3O3
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC Name(3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(Cl)ccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C17H14ClF2N3O3/c1-26-15-10(18)6-5-8(14(15)20)9-7-21-16(24)13(9)17(25)23-12-4-2-3-11(19)22-12/h2-6,9,13H,7H2,1H3,(H,21,24)(H,22,23,25)/t9-,13-/m1/s1
InChIKeyAOEHMLOTENUILG-NOZJJQNGSA-N
XLogP2.49
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 52.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide (CID 134412333) is (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide is COc1c(Cl)ccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2cccc(F)n2)c1F.
What is the InChIKey of (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is AOEHMLOTENUILG-NOZJJQNGSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3/c1-26-15-10(18)6-5-8(14(15)20)9-7-21-16(24)13(9)17(25)23-12-4-2-3-11(19)22-12/h2-6,9,13H,7H2,1H3,(H,21,24)(H,22,23,25)/t9-,13-/m1/s1.
What are the key properties of (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide?
(3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 381.77 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).