3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile

C51H40BrF10N5O6S2 — CID 159562630

IUPAC3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1.O=C(CCc1cc(Br)cc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20F5N3O3S.C25H20BrF5N2O3S/c27-20-3-5-22(6-4-20)38(36,37)34-15-21(28)12-23(34)24(35)7-1-16-9-17(13-32)11-19(10-16)18-2-8-25(33-14-18)26(29,30)31;26-18-10-15(9-17(11-18)16-2-8-24(32-13-16)25(29,30)31)1-7-23(34)22-12-20(28)14-33(22)37(35,36)21-5-3-19(27)4-6-21/h2-6,8-11,14,21,23H,1,7,12,15H2;2-6,8-11,13,20,22H,1,7,12,14H2/t21-,23+;20-,22+/m11/s1
InChIKeyMGUUMDMTBAJASL-JTYYKBOHSA-N
MW1152.93 g/mol
LogP11.05
Rot. Bonds14

About 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile

3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile (PubChem CID 159562630) has the molecular formula C51H40BrF10N5O6S2 and a molecular weight of 1152.93 g/mol. Its IUPAC name is 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile
PubChem CID159562630
Molecular FormulaC51H40BrF10N5O6S2
Molecular Weight1152.93 g/mol
Exact Mass1151.14
IUPAC Name3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile
SMILESN#Cc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1.O=C(CCc1cc(Br)cc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20F5N3O3S.C25H20BrF5N2O3S/c27-20-3-5-22(6-4-20)38(36,37)34-15-21(28)12-23(34)24(35)7-1-16-9-17(13-32)11-19(10-16)18-2-8-25(33-14-18)26(29,30)31;26-18-10-15(9-17(11-18)16-2-8-24(32-13-16)25(29,30)31)1-7-23(34)22-12-20(28)14-33(22)37(35,36)21-5-3-19(27)4-6-21/h2-6,8-11,14,21,23H,1,7,12,15H2;2-6,8-11,13,20,22H,1,7,12,14H2/t21-,23+;20-,22+/m11/s1
InChIKeyMGUUMDMTBAJASL-JTYYKBOHSA-N
XLogP11.05
TPSA158.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.93
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile (CID 159562630) is 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile is N#Cc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1.O=C(CCc1cc(Br)cc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile?
The InChIKey is MGUUMDMTBAJASL-JTYYKBOHSA-N. The full InChI is InChI=1S/C26H20F5N3O3S.C25H20BrF5N2O3S/c27-20-3-5-22(6-4-20)38(36,37)34-15-21(28)12-23(34)24(35)7-1-16-9-17(13-32)11-19(10-16)18-2-8-25(33-14-18)26(29,30)31;26-18-10-15(9-17(11-18)16-2-8-24(32-13-16)25(29,30)31)1-7-23(34)22-12-20(28)14-33(22)37(35,36)21-5-3-19(27)4-6-21/h2-6,8-11,14,21,23H,1,7,12,15H2;2-6,8-11,13,20,22H,1,7,12,14H2/t21-,23+;20-,22+/m11/s1.
What are the key properties of 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile?
3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile has a molecular weight of 1152.93 g/mol, XLogP of 11.05, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 159562630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).