1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone

C54H54F6N4O4S2 — CID 161045136

IUPAC1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
SMILESC[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@@](C)=O)cc3F)n2)C[C@H](C)C1.C[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@](C)=O)cc3F)n2)C[C@H](C)C1
InChIInChI=1S/2C27H27F3N2O2S/c2*1-15-8-16(2)10-17(9-15)20-6-7-31-14-18(20)11-25(33)24-5-4-21(28)27(32-24)26-22(29)12-19(35(3)34)13-23(26)30/h2*4-7,12-17H,8-11H2,1-3H3/t2*15-,16+,17?,35-/m10/s1
InChIKeyUBKFATFYRAISRH-RGDIVYHHSA-N
MW1001.17 g/mol
LogP12.53
Rot. Bonds12

About 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone

1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone (PubChem CID 161045136) has the molecular formula C54H54F6N4O4S2 and a molecular weight of 1001.17 g/mol. Its IUPAC name is 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
PubChem CID161045136
Molecular FormulaC54H54F6N4O4S2
Molecular Weight1001.17 g/mol
Exact Mass1000.35
IUPAC Name1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
SMILESC[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@@](C)=O)cc3F)n2)C[C@H](C)C1.C[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@](C)=O)cc3F)n2)C[C@H](C)C1
InChIInChI=1S/2C27H27F3N2O2S/c2*1-15-8-16(2)10-17(9-15)20-6-7-31-14-18(20)11-25(33)24-5-4-21(28)27(32-24)26-22(29)12-19(35(3)34)13-23(26)30/h2*4-7,12-17H,8-11H2,1-3H3/t2*15-,16+,17?,35-/m10/s1
InChIKeyUBKFATFYRAISRH-RGDIVYHHSA-N
XLogP12.53
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.17
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)propan-1-one
CID 10168172
1-[6-[4-(2,4-Difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone
CID 58073391
Bis[3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methanone
CID 87787341
Bis[4-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanone
CID 87787342
[4-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
CID 123168928
1-(4-Fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one
CID 142200009
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfanylcyclohexyl]-3-pyridinyl]ethanone
CID 147524716
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]ethanone
CID 148515072
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 157512374
5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]methyl]-N,N,4-trimethylpyridine-2-carboxamide;5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]methyl]-N,N,4-trimethylpyridine-2-carboxamide
CID 157540350
S-[(2S,6R)-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2,6-dimethylcyclohexyl] ethanethioate
CID 159410869
1-Tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone);2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]pyridine
CID 159585925

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone (CID 161045136) is 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone is C[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@@](C)=O)cc3F)n2)C[C@H](C)C1.C[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc([S@](C)=O)cc3F)n2)C[C@H](C)C1.
What is the InChIKey of 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
The InChIKey is UBKFATFYRAISRH-RGDIVYHHSA-N. The full InChI is InChI=1S/2C27H27F3N2O2S/c2*1-15-8-16(2)10-17(9-15)20-6-7-31-14-18(20)11-25(33)24-5-4-21(28)27(32-24)26-22(29)12-19(35(3)34)13-23(26)30/h2*4-7,12-17H,8-11H2,1-3H3/t2*15-,16+,17?,35-/m10/s1.
What are the key properties of 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone?
1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone has a molecular weight of 1001.17 g/mol, XLogP of 12.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3R,5S)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone;1-[6-[2,6-difluoro-4-[(R)-methylsulfinyl]phenyl]-5-fluoro-2-pyridinyl]-2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 161045136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).