3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C29H25F2N5O4S — CID 67976377

IUPAC3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-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)cc3C#N)c3cc(F)cnc32)cc1
InChIInChI=1S/C29H25F2N5O4S/c1-15-2-8-20(9-3-15)41(39,40)36-14-22(21-11-19(30)13-33-28(21)36)25-18(12-32)10-23(31)27(34-25)35-26-17-6-4-16(5-7-17)24(26)29(37)38/h2-3,8-11,13-14,16-17,24,26H,4-7H2,1H3,(H,34,35)(H,37,38)
InChIKeyQUUGPINEISRNAD-UHFFFAOYSA-N
MW577.61 g/mol
LogP5.09
Rot. Bonds6

About 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67976377) has the molecular formula C29H25F2N5O4S and a molecular weight of 577.61 g/mol. Its IUPAC name is 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID67976377
Molecular FormulaC29H25F2N5O4S
Molecular Weight577.61 g/mol
Exact Mass577.16
IUPAC Name3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-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)cc3C#N)c3cc(F)cnc32)cc1
InChIInChI=1S/C29H25F2N5O4S/c1-15-2-8-20(9-3-15)41(39,40)36-14-22(21-11-19(30)13-33-28(21)36)25-18(12-32)10-23(31)27(34-25)35-26-17-6-4-16(5-7-17)24(26)29(37)38/h2-3,8-11,13-14,16-17,24,26H,4-7H2,1H3,(H,34,35)(H,37,38)
InChIKeyQUUGPINEISRNAD-UHFFFAOYSA-N
XLogP5.09
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-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-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 67976377) is 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-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)cc3C#N)c3cc(F)cnc32)cc1.
What is the InChIKey of 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is QUUGPINEISRNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O4S/c1-15-2-8-20(9-3-15)41(39,40)36-14-22(21-11-19(30)13-33-28(21)36)25-18(12-32)10-23(31)27(34-25)35-26-17-6-4-16(5-7-17)24(26)29(37)38/h2-3,8-11,13-14,16-17,24,26H,4-7H2,1H3,(H,34,35)(H,37,38).
What are the key properties of 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 577.61 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 67976377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).