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

C24H20F5N3O4S — CID 118019670

IUPAC(2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)cc(-c2ccc(OC(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O4S/c25-17-2-4-20(5-3-17)37(34,35)32-13-19(27)10-21(32)23(33)31-11-14-7-16(9-18(26)8-14)15-1-6-22(30-12-15)36-24(28)29/h1-9,12,19,21,24H,10-11,13H2,(H,31,33)/t19-,21+/m1/s1
InChIKeyPXMFTABUBQFGMP-CTNGQTDRSA-N
MW541.50 g/mol
LogP4.05
Rot. Bonds8

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

(2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019670) has the molecular formula C24H20F5N3O4S and a molecular weight of 541.50 g/mol. Its IUPAC name is (2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019670
Molecular FormulaC24H20F5N3O4S
Molecular Weight541.50 g/mol
Exact Mass541.11
IUPAC Name(2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)cc(-c2ccc(OC(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O4S/c25-17-2-4-20(5-3-17)37(34,35)32-13-19(27)10-21(32)23(33)31-11-14-7-16(9-18(26)8-14)15-1-6-22(30-12-15)36-24(28)29/h1-9,12,19,21,24H,10-11,13H2,(H,31,33)/t19-,21+/m1/s1
InChIKeyPXMFTABUBQFGMP-CTNGQTDRSA-N
XLogP4.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019670) is (2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(F)cc(-c2ccc(OC(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-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is PXMFTABUBQFGMP-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H20F5N3O4S/c25-17-2-4-20(5-3-17)37(34,35)32-13-19(27)10-21(32)23(33)31-11-14-7-16(9-18(26)8-14)15-1-6-22(30-12-15)36-24(28)29/h1-9,12,19,21,24H,10-11,13H2,(H,31,33)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-[6-(difluoromethoxy)-3-pyridinyl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).