(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C17H15BrClF2N3O3S — CID 118008240

IUPAC(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15BrClF2N3O3S/c18-15-5-10(6-16(19)23-15)8-22-17(25)14-7-12(21)9-24(14)28(26,27)13-3-1-11(20)2-4-13/h1-6,12,14H,7-9H2,(H,22,25)/t12-,14+/m1/s1
InChIKeyZOXRTKDJNFPWPE-OCCSQVGLSA-N
MW494.75 g/mol
LogP3.05
Rot. Bonds5

About (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008240) has the molecular formula C17H15BrClF2N3O3S and a molecular weight of 494.75 g/mol. Its IUPAC name is (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008240
Molecular FormulaC17H15BrClF2N3O3S
Molecular Weight494.75 g/mol
Exact Mass492.97
IUPAC Name(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15BrClF2N3O3S/c18-15-5-10(6-16(19)23-15)8-22-17(25)14-7-12(21)9-24(14)28(26,27)13-3-1-11(20)2-4-13/h1-6,12,14H,7-9H2,(H,22,25)/t12-,14+/m1/s1
InChIKeyZOXRTKDJNFPWPE-OCCSQVGLSA-N
XLogP3.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.75
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008240) is (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZOXRTKDJNFPWPE-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H15BrClF2N3O3S/c18-15-5-10(6-16(19)23-15)8-22-17(25)14-7-12(21)9-24(14)28(26,27)13-3-1-11(20)2-4-13/h1-6,12,14H,7-9H2,(H,22,25)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 494.75 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).