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

C24H20F5N3O3S — CID 118008208

IUPAC(2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)cc(-c2ccc(C(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O3S/c25-17-2-4-20(5-3-17)36(34,35)32-13-19(27)10-22(32)24(33)31-11-14-7-16(9-18(26)8-14)15-1-6-21(23(28)29)30-12-15/h1-9,12,19,22-23H,10-11,13H2,(H,31,33)/t19-,22+/m1/s1
InChIKeyXHJBOXFNVSPYJI-KNQAVFIVSA-N
MW525.50 g/mol
LogP4.38
Rot. Bonds7

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

(2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008208) has the molecular formula C24H20F5N3O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008208
Molecular FormulaC24H20F5N3O3S
Molecular Weight525.50 g/mol
Exact Mass525.11
IUPAC Name(2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)cc(-c2ccc(C(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O3S/c25-17-2-4-20(5-3-17)36(34,35)32-13-19(27)10-22(32)24(33)31-11-14-7-16(9-18(26)8-14)15-1-6-21(23(28)29)30-12-15/h1-9,12,19,22-23H,10-11,13H2,(H,31,33)/t19-,22+/m1/s1
InChIKeyXHJBOXFNVSPYJI-KNQAVFIVSA-N
XLogP4.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008208) is (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(F)cc(-c2ccc(C(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XHJBOXFNVSPYJI-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H20F5N3O3S/c25-17-2-4-20(5-3-17)36(34,35)32-13-19(27)10-22(32)24(33)31-11-14-7-16(9-18(26)8-14)15-1-6-21(23(28)29)30-12-15/h1-9,12,19,22-23H,10-11,13H2,(H,31,33)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 525.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-[6-(difluoromethyl)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).