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

C34H32FN5O4S — CID 137351799

IUPAC3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)cc(-c4ccccc4)n3)c3c(C)c(F)cnc32)cc1
InChIInChI=1S/C34H32FN5O4S/c1-19-8-14-24(15-9-19)45(43,44)40-18-25(29-20(2)26(35)17-36-33(29)40)32-37-27(21-6-4-3-5-7-21)16-28(39-32)38-31-23-12-10-22(11-13-23)30(31)34(41)42/h3-9,14-18,22-23,30-31H,10-13H2,1-2H3,(H,41,42)(H,37,38,39)
InChIKeyLZMIJOWHKFOIOZ-UHFFFAOYSA-N
MW625.73 g/mol
LogP6.45
Rot. Bonds7

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

3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137351799) has the molecular formula C34H32FN5O4S and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID137351799
Molecular FormulaC34H32FN5O4S
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)cc(-c4ccccc4)n3)c3c(C)c(F)cnc32)cc1
InChIInChI=1S/C34H32FN5O4S/c1-19-8-14-24(15-9-19)45(43,44)40-18-25(29-20(2)26(35)17-36-33(29)40)32-37-27(21-6-4-3-5-7-21)16-28(39-32)38-31-23-12-10-22(11-13-23)30(31)34(41)42/h3-9,14-18,22-23,30-31H,10-13H2,1-2H3,(H,41,42)(H,37,38,39)
InChIKeyLZMIJOWHKFOIOZ-UHFFFAOYSA-N
XLogP6.45
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-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-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351799) is 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)cc(-c4ccccc4)n3)c3c(C)c(F)cnc32)cc1.
What is the InChIKey of 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LZMIJOWHKFOIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O4S/c1-19-8-14-24(15-9-19)45(43,44)40-18-25(29-20(2)26(35)17-36-33(29)40)32-37-27(21-6-4-3-5-7-21)16-28(39-32)38-31-23-12-10-22(11-13-23)30(31)34(41)42/h3-9,14-18,22-23,30-31H,10-13H2,1-2H3,(H,41,42)(H,37,38,39).
What are the key properties of 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 625.73 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-fluoro-4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).