(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H25F5N4O5S — CID 118020134

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOCCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C26H25F5N4O5S/c1-39-8-9-40-24-11-17(16-2-7-23(32-13-16)26(29,30)31)10-20(34-24)14-33-25(36)22-12-19(28)15-35(22)41(37,38)21-5-3-18(27)4-6-21/h2-7,10-11,13,19,22H,8-9,12,14-15H2,1H3,(H,33,36)/t19-,22+/m1/s1
InChIKeyGNCGEPOTGKGMLT-KNQAVFIVSA-N
MW600.57 g/mol
LogP3.74
Rot. Bonds10

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118020134) has the molecular formula C26H25F5N4O5S and a molecular weight of 600.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118020134
Molecular FormulaC26H25F5N4O5S
Molecular Weight600.57 g/mol
Exact Mass600.15
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOCCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C26H25F5N4O5S/c1-39-8-9-40-24-11-17(16-2-7-23(32-13-16)26(29,30)31)10-20(34-24)14-33-25(36)22-12-19(28)15-35(22)41(37,38)21-5-3-18(27)4-6-21/h2-7,10-11,13,19,22H,8-9,12,14-15H2,1H3,(H,33,36)/t19-,22+/m1/s1
InChIKeyGNCGEPOTGKGMLT-KNQAVFIVSA-N
XLogP3.74
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118020134) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is COCCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GNCGEPOTGKGMLT-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H25F5N4O5S/c1-39-8-9-40-24-11-17(16-2-7-23(32-13-16)26(29,30)31)10-20(34-24)14-33-25(36)22-12-19(28)15-35(22)41(37,38)21-5-3-18(27)4-6-21/h2-7,10-11,13,19,22H,8-9,12,14-15H2,1H3,(H,33,36)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 600.57 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118020134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).