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

C25H23F5N4O5S — CID 118019774

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(OCCO)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F5N4O5S/c26-17-2-4-20(5-3-17)40(37,38)34-14-18(27)11-21(34)24(36)32-13-19-9-16(10-23(33-19)39-8-7-35)15-1-6-22(31-12-15)25(28,29)30/h1-6,9-10,12,18,21,35H,7-8,11,13-14H2,(H,32,36)/t18-,21+/m1/s1
InChIKeyKHVAHTLEUJWHEI-NQIIRXRSSA-N
MW586.54 g/mol
LogP3.09
Rot. Bonds9

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

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019774) has the molecular formula C25H23F5N4O5S and a molecular weight of 586.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-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-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019774
Molecular FormulaC25H23F5N4O5S
Molecular Weight586.54 g/mol
Exact Mass586.13
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(OCCO)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F5N4O5S/c26-17-2-4-20(5-3-17)40(37,38)34-14-18(27)11-21(34)24(36)32-13-19-9-16(10-23(33-19)39-8-7-35)15-1-6-22(31-12-15)25(28,29)30/h1-6,9-10,12,18,21,35H,7-8,11,13-14H2,(H,32,36)/t18-,21+/m1/s1
InChIKeyKHVAHTLEUJWHEI-NQIIRXRSSA-N
XLogP3.09
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-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-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118019774) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-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-hydroxyethoxy)-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-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(OCCO)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KHVAHTLEUJWHEI-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H23F5N4O5S/c26-17-2-4-20(5-3-17)40(37,38)34-14-18(27)11-21(34)24(36)32-13-19-9-16(10-23(33-19)39-8-7-35)15-1-6-22(31-12-15)25(28,29)30/h1-6,9-10,12,18,21,35H,7-8,11,13-14H2,(H,32,36)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 586.54 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 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-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).