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

C32H30F2N6O4S — CID 137351798

IUPAC3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccn(C)c4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C32H30F2N6O4S/c1-17-3-9-22(10-4-17)45(43,44)40-16-24(23-13-21(33)14-35-31(23)40)29-37-28(20-11-12-39(2)15-20)26(34)30(38-29)36-27-19-7-5-18(6-8-19)25(27)32(41)42/h3-4,9-16,18-19,25,27H,5-8H2,1-2H3,(H,41,42)(H,36,37,38)
InChIKeyDQNXEXPMFRQMSP-UHFFFAOYSA-N
MW632.69 g/mol
LogP5.62
Rot. Bonds7

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

3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137351798) has the molecular formula C32H30F2N6O4S and a molecular weight of 632.69 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID137351798
Molecular FormulaC32H30F2N6O4S
Molecular Weight632.69 g/mol
Exact Mass632.20
IUPAC Name3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccn(C)c4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C32H30F2N6O4S/c1-17-3-9-22(10-4-17)45(43,44)40-16-24(23-13-21(33)14-35-31(23)40)29-37-28(20-11-12-39(2)15-20)26(34)30(38-29)36-27-19-7-5-18(6-8-19)25(27)32(41)42/h3-4,9-16,18-19,25,27H,5-8H2,1-2H3,(H,41,42)(H,36,37,38)
InChIKeyDQNXEXPMFRQMSP-UHFFFAOYSA-N
XLogP5.62
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]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-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351798) is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccn(C)c4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is DQNXEXPMFRQMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O4S/c1-17-3-9-22(10-4-17)45(43,44)40-16-24(23-13-21(33)14-35-31(23)40)29-37-28(20-11-12-39(2)15-20)26(34)30(38-29)36-27-19-7-5-18(6-8-19)25(27)32(41)42/h3-4,9-16,18-19,25,27H,5-8H2,1-2H3,(H,41,42)(H,36,37,38).
What are the key properties of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 632.69 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-(1-methylpyrrol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).