(2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C17H15BrF3N3O3S — CID 122490112

IUPAC(2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Br)ncc1F)[C@@H]1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15BrF3N3O3S/c18-16-5-10(14(21)8-22-16)7-23-17(25)15-6-12(20)9-24(15)28(26,27)13-3-1-11(19)2-4-13/h1-5,8,12,15H,6-7,9H2,(H,23,25)/t12?,15-/m0/s1
InChIKeyXVEOMRBJEHFHQZ-CVRLYYSRSA-N
MW478.29 g/mol
LogP2.54
Rot. Bonds5

About (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 122490112) has the molecular formula C17H15BrF3N3O3S and a molecular weight of 478.29 g/mol. Its IUPAC name is (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID122490112
Molecular FormulaC17H15BrF3N3O3S
Molecular Weight478.29 g/mol
Exact Mass477.00
IUPAC Name(2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Br)ncc1F)[C@@H]1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15BrF3N3O3S/c18-16-5-10(14(21)8-22-16)7-23-17(25)15-6-12(20)9-24(15)28(26,27)13-3-1-11(19)2-4-13/h1-5,8,12,15H,6-7,9H2,(H,23,25)/t12?,15-/m0/s1
InChIKeyXVEOMRBJEHFHQZ-CVRLYYSRSA-N
XLogP2.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 52.54
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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Related Compounds

(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007880
(2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019694
(2R,4R)-N-[[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007959
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123718728
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118020025
N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008010
(2S,4R)-N-[[6-(4-cyclopropylphenyl)pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019732
(4R)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122534081
5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 162073876
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118019947
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 70941098
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123946546

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 122490112) is (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(Br)ncc1F)[C@@H]1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XVEOMRBJEHFHQZ-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H15BrF3N3O3S/c18-16-5-10(14(21)8-22-16)7-23-17(25)15-6-12(20)9-24(15)28(26,27)13-3-1-11(19)2-4-13/h1-5,8,12,15H,6-7,9H2,(H,23,25)/t12?,15-/m0/s1.
What are the key properties of (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 478.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122490112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).