(2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

C50H48F4N8O5S — CID 157216776

IUPAC(2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C28H26F2N4O4S.C22H22F2N4O/c1-15-2-8-19(9-3-15)39(37,38)34-14-22(21-10-18(29)12-32-27(21)34)26-31-13-23(30)24(33-26)11-20-16-4-6-17(7-5-16)25(20)28(35)36;1-11(29)20-13-4-2-12(3-5-13)15(20)7-19-18(24)10-27-22(28-19)17-9-26-21-16(17)6-14(23)8-25-21/h2-3,8-10,12-14,16-17,20,25H,4-7,11H2,1H3,(H,35,36);6,8-10,12-13,15,20H,2-5,7H2,1H3,(H,25,26)/t16?,17?,20-,25-;12?,13?,15-,20-/m00/s1
InChIKeyASMYFLPJLYFMAI-VIASOWGWSA-N
MW949.04 g/mol
LogP9.48
Rot. Bonds10

About (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

(2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 157216776) has the molecular formula C50H48F4N8O5S and a molecular weight of 949.04 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
PubChem CID157216776
Molecular FormulaC50H48F4N8O5S
Molecular Weight949.04 g/mol
Exact Mass948.34
IUPAC Name(2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C28H26F2N4O4S.C22H22F2N4O/c1-15-2-8-19(9-3-15)39(37,38)34-14-22(21-10-18(29)12-32-27(21)34)26-31-13-23(30)24(33-26)11-20-16-4-6-17(7-5-16)25(20)28(35)36;1-11(29)20-13-4-2-12(3-5-13)15(20)7-19-18(24)10-27-22(28-19)17-9-26-21-16(17)6-14(23)8-25-21/h2-3,8-10,12-14,16-17,20,25H,4-7,11H2,1H3,(H,35,36);6,8-10,12-13,15,20H,2-5,7H2,1H3,(H,25,26)/t16?,17?,20-,25-;12?,13?,15-,20-/m00/s1
InChIKeyASMYFLPJLYFMAI-VIASOWGWSA-N
XLogP9.48
TPSA186.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.04
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[6-[5-Fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976019
3-[[5-Fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976317
(2S,3R)-3-[[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 67988199
3-[[3-Fluoro-6-[5-fluoro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 76534145
Bicyclo[2.2.2]aoctane-a2-acarboxylic acid, 3-a[[5-afluoro-a2-a[5-afluoro-a1-a[(4-amethylphenyl)asulfonyl]a-a1H-apyrrolo[2,a3-ab]apyridin-a3-ayl]a-a4-apyrimidinyl]aamino]a-a, (2S,a3S)a-
CID 118085215
(2S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 122519858
3-[[2-[6-Fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137351794
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
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
3-[[6-Cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137351809
3-[[2-[5-Fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137351828
3-[[6-(4-Cyanophenyl)-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137351829

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (CID 157216776) is (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is CC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The InChIKey is ASMYFLPJLYFMAI-VIASOWGWSA-N. The full InChI is InChI=1S/C28H26F2N4O4S.C22H22F2N4O/c1-15-2-8-19(9-3-15)39(37,38)34-14-22(21-10-18(29)12-32-27(21)34)26-31-13-23(30)24(33-26)11-20-16-4-6-17(7-5-16)25(20)28(35)36;1-11(29)20-13-4-2-12(3-5-13)15(20)7-19-18(24)10-27-22(28-19)17-9-26-21-16(17)6-14(23)8-25-21/h2-3,8-10,12-14,16-17,20,25H,4-7,11H2,1H3,(H,35,36);6,8-10,12-13,15,20H,2-5,7H2,1H3,(H,25,26)/t16?,17?,20-,25-;12?,13?,15-,20-/m00/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
(2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 949.04 g/mol, XLogP of 9.48, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;1-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 157216776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).