5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile

C26H20F6N4O3S — CID 159013574

IUPAC5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C#N)c3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20F6N4O3S/c1-14-20(28)10-23(36(14)40(38,39)19-5-3-18(27)4-6-19)24(37)7-2-15-9-22(34-13-21(15)29)17-8-16(11-33)25(35-12-17)26(30,31)32/h3-6,8-9,12-14,20,23H,2,7,10H2,1H3/t14-,20+,23-/m0/s1
InChIKeyRAIZOAOLFRTRBX-JOGUKUGOSA-N
MW582.53 g/mol
LogP5.00
Rot. Bonds7

About 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile

5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 159013574) has the molecular formula C26H20F6N4O3S and a molecular weight of 582.53 g/mol. Its IUPAC name is 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID159013574
Molecular FormulaC26H20F6N4O3S
Molecular Weight582.53 g/mol
Exact Mass582.12
IUPAC Name5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C#N)c3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20F6N4O3S/c1-14-20(28)10-23(36(14)40(38,39)19-5-3-18(27)4-6-19)24(37)7-2-15-9-22(34-13-21(15)29)17-8-16(11-33)25(35-12-17)26(30,31)32/h3-6,8-9,12-14,20,23H,2,7,10H2,1H3/t14-,20+,23-/m0/s1
InChIKeyRAIZOAOLFRTRBX-JOGUKUGOSA-N
XLogP5.00
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

US11236046, Example 81
CID 118007947
US11236046, Example 9
CID 118007979
US11236046, Example 72
CID 118008187
(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridyl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008305
US11236046, Example 8
CID 118008743
US11236046, Example 65
CID 118019647
US11236046, Example 67
CID 118019648
US11236046, Example 49
CID 118019653
US11236046, Example 112
CID 118019659
US11236046, Example 78
CID 118019661
(2S,4R)-N-((5-cyano-4-(4-(trifluoromethyl)phenyl)pyridin-2-yl)methyl)-4-fluoro-1-(4-fluorophenyl sulfonyl)pyrrolidine-2-carboxamide
CID 118019668
(2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridyl]-2-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118019674

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile (CID 159013574) is 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C#N)c3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RAIZOAOLFRTRBX-JOGUKUGOSA-N. The full InChI is InChI=1S/C26H20F6N4O3S/c1-14-20(28)10-23(36(14)40(38,39)19-5-3-18(27)4-6-19)24(37)7-2-15-9-22(34-13-21(15)29)17-8-16(11-33)25(35-12-17)26(30,31)32/h3-6,8-9,12-14,20,23H,2,7,10H2,1H3/t14-,20+,23-/m0/s1.
What are the key properties of 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile?
5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 582.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 159013574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).