(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C27H25F6N3O5S — CID 118019906

IUPAC(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H25F6N3O5S/c1-40-8-9-41-26-22(6-7-24(35-26)27(31,32)33)17-10-16(11-19(29)12-17)14-34-25(37)23-13-20(30)15-36(23)42(38,39)21-4-2-18(28)3-5-21/h2-7,10-12,20,23H,8-9,13-15H2,1H3,(H,34,37)/t20-,23+/m1/s1
InChIKeyLAZQLGQFJPMZPC-OFNKIYASSA-N
MW617.57 g/mol
LogP4.49
Rot. Bonds10

About (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019906) has the molecular formula C27H25F6N3O5S and a molecular weight of 617.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019906
Molecular FormulaC27H25F6N3O5S
Molecular Weight617.57 g/mol
Exact Mass617.14
IUPAC Name(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H25F6N3O5S/c1-40-8-9-41-26-22(6-7-24(35-26)27(31,32)33)17-10-16(11-19(29)12-17)14-34-25(37)23-13-20(30)15-36(23)42(38,39)21-4-2-18(28)3-5-21/h2-7,10-12,20,23H,8-9,13-15H2,1H3,(H,34,37)/t20-,23+/m1/s1
InChIKeyLAZQLGQFJPMZPC-OFNKIYASSA-N
XLogP4.49
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019906) is (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is LAZQLGQFJPMZPC-OFNKIYASSA-N. The full InChI is InChI=1S/C27H25F6N3O5S/c1-40-8-9-41-26-22(6-7-24(35-26)27(31,32)33)17-10-16(11-19(29)12-17)14-34-25(37)23-13-20(30)15-36(23)42(38,39)21-4-2-18(28)3-5-21/h2-7,10-12,20,23H,8-9,13-15H2,1H3,(H,34,37)/t20-,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 617.57 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).