3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C40H31F3N4O4S — CID 138693050

IUPAC3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc5ccccc5c4)c3C#N)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C40H31F3N4O4S/c1-21-6-14-28(15-7-21)52(50,51)47-20-31(29-17-27(41)18-32(42)38(29)47)37-30(19-44)33(26-13-8-22-4-2-3-5-25(22)16-26)35(43)39(46-37)45-36-24-11-9-23(10-12-24)34(36)40(48)49/h2-8,13-18,20,23-24,34,36H,9-12H2,1H3,(H,45,46)(H,48,49)
InChIKeyAIHGFQPVUCAOQJ-UHFFFAOYSA-N
MW720.77 g/mol
LogP8.66
Rot. Bonds7

About 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138693050) has the molecular formula C40H31F3N4O4S and a molecular weight of 720.77 g/mol. Its IUPAC name is 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138693050
Molecular FormulaC40H31F3N4O4S
Molecular Weight720.77 g/mol
Exact Mass720.20
IUPAC Name3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc5ccccc5c4)c3C#N)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C40H31F3N4O4S/c1-21-6-14-28(15-7-21)52(50,51)47-20-31(29-17-27(41)18-32(42)38(29)47)37-30(19-44)33(26-13-8-22-4-2-3-5-25(22)16-26)35(43)39(46-37)45-36-24-11-9-23(10-12-24)34(36)40(48)49/h2-8,13-18,20,23-24,34,36H,9-12H2,1H3,(H,45,46)(H,48,49)
InChIKeyAIHGFQPVUCAOQJ-UHFFFAOYSA-N
XLogP8.66
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138693050) is 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc5ccccc5c4)c3C#N)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is AIHGFQPVUCAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F3N4O4S/c1-21-6-14-28(15-7-21)52(50,51)47-20-31(29-17-27(41)18-32(42)38(29)47)37-30(19-44)33(26-13-8-22-4-2-3-5-25(22)16-26)35(43)39(46-37)45-36-24-11-9-23(10-12-24)34(36)40(48)49/h2-8,13-18,20,23-24,34,36H,9-12H2,1H3,(H,45,46)(H,48,49).
What are the key properties of 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 720.77 g/mol, XLogP of 8.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138693050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).