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

C49H46F4N8O6S — CID 159060807

IUPAC(2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C28H26F2N4O4S.C21H20F2N4O2/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;22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29/h2-3,8-10,12-14,16-17,20,25H,4-7,11H2,1H3,(H,35,36);5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29)/t16?,17?,20?,25-;10?,11?,13?,18-/m00/s1
InChIKeyJYLCUYZUBUKXJG-PXMOAKAVSA-N
MW951.02 g/mol
LogP8.97
Rot. Bonds10

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

(2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 159060807) has the molecular formula C49H46F4N8O6S and a molecular weight of 951.02 g/mol. Its IUPAC name is (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID159060807
Molecular FormulaC49H46F4N8O6S
Molecular Weight951.02 g/mol
Exact Mass950.32
IUPAC Name(2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C28H26F2N4O4S.C21H20F2N4O2/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;22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29/h2-3,8-10,12-14,16-17,20,25H,4-7,11H2,1H3,(H,35,36);5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29)/t16?,17?,20?,25-;10?,11?,13?,18-/m00/s1
InChIKeyJYLCUYZUBUKXJG-PXMOAKAVSA-N
XLogP8.97
TPSA206.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.02
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 159060807) is (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JYLCUYZUBUKXJG-PXMOAKAVSA-N. The full InChI is InChI=1S/C28H26F2N4O4S.C21H20F2N4O2/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;22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29/h2-3,8-10,12-14,16-17,20,25H,4-7,11H2,1H3,(H,35,36);5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29)/t16?,17?,20?,25-;10?,11?,13?,18-/m00/s1.
What are the key properties of (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 951.02 g/mol, XLogP of 8.97, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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;(2S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 159060807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).