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

C25H21F6N3O4S — CID 118019783

IUPAC(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1nc(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/C25H21F6N3O4S/c1-38-24-20(6-7-22(33-24)25(29,30)31)15-8-14(9-17(27)10-15)12-32-23(35)21-11-18(28)13-34(21)39(36,37)19-4-2-16(26)3-5-19/h2-10,18,21H,11-13H2,1H3,(H,32,35)/t18-,21+/m1/s1
InChIKeyYHGYDTGBMKTLPH-NQIIRXRSSA-N
MW573.52 g/mol
LogP4.47
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019783) has the molecular formula C25H21F6N3O4S and a molecular weight of 573.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-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-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019783
Molecular FormulaC25H21F6N3O4S
Molecular Weight573.52 g/mol
Exact Mass573.12
IUPAC Name(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1nc(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/C25H21F6N3O4S/c1-38-24-20(6-7-22(33-24)25(29,30)31)15-8-14(9-17(27)10-15)12-32-23(35)21-11-18(28)13-34(21)39(36,37)19-4-2-16(26)3-5-19/h2-10,18,21H,11-13H2,1H3,(H,32,35)/t18-,21+/m1/s1
InChIKeyYHGYDTGBMKTLPH-NQIIRXRSSA-N
XLogP4.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[(4S)-4-(2-aminoethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]benzenesulfonamide
CID 71522926
(5S)-5-[[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166629576
US11236046, Example 160
CID 118007902
(2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008070
US11236046, Example 108
CID 118019657
US11236046, Example 109
CID 118019664
US11236046, Example 77
CID 118019665
US11236046, Example 76
CID 118019670
US11236046, Example 118
CID 118019691
US11236046, Example 116
CID 118019697
US11236046, Example 159
CID 118019792
US11236046, Example 190
CID 118019906

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-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-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019783) is (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-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-methoxy-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-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is COc1nc(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-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YHGYDTGBMKTLPH-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H21F6N3O4S/c1-38-24-20(6-7-22(33-24)25(29,30)31)15-8-14(9-17(27)10-15)12-32-23(35)21-11-18(28)13-34(21)39(36,37)19-4-2-16(26)3-5-19/h2-10,18,21H,11-13H2,1H3,(H,32,35)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 573.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).