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

C17H16BrF2N3O3S — CID 118007880

IUPAC(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16BrF2N3O3S/c18-16-7-11(5-6-21-16)9-22-17(24)15-8-13(20)10-23(15)27(25,26)14-3-1-12(19)2-4-14/h1-7,13,15H,8-10H2,(H,22,24)/t13-,15+/m1/s1
InChIKeyBAWHCCGAFJHJOB-HIFRSBDPSA-N
MW460.30 g/mol
LogP2.40
Rot. Bonds5

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

(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118007880) has the molecular formula C17H16BrF2N3O3S and a molecular weight of 460.30 g/mol. Its IUPAC name is (2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118007880
Molecular FormulaC17H16BrF2N3O3S
Molecular Weight460.30 g/mol
Exact Mass459.01
IUPAC Name(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16BrF2N3O3S/c18-16-7-11(5-6-21-16)9-22-17(24)15-8-13(20)10-23(15)27(25,26)14-3-1-12(19)2-4-14/h1-7,13,15H,8-10H2,(H,22,24)/t13-,15+/m1/s1
InChIKeyBAWHCCGAFJHJOB-HIFRSBDPSA-N
XLogP2.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 52.40
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)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122490112
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123946546
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 70941098
(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 163905216
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123718728
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247860
(4R)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122534081
(2S,4R)-N-[[6-(4-cyclopropylphenyl)pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019732
(2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019694
4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008421
(2R,4R)-N-[[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007959
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019689

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118007880) is (2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1ccnc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BAWHCCGAFJHJOB-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H16BrF2N3O3S/c18-16-7-11(5-6-21-16)9-22-17(24)15-8-13(20)10-23(15)27(25,26)14-3-1-12(19)2-4-14/h1-7,13,15H,8-10H2,(H,22,24)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 460.30 g/mol, XLogP of 2.40, 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-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118007880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).