(2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium

C86H96BClF6N12O12S2Y — CID 159295073

About (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium

(2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium (PubChem CID 159295073) has the molecular formula C86H96BClF6N12O12S2Y and a molecular weight of 1803.08 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium.

Molecular Properties

• Compound Name: (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium
• PubChem CID: 159295073
• Molecular Formula: C86H96BClF6N12O12S2Y
• Molecular Weight: 1803.08 g/mol
• Exact Mass: 1801.55
• IUPAC Name: (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium
• SMILES: C.C.C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(Cl)ncc1F.[Y]
• InChI: InChI=1S/C28H26F2N4O4S.C21H20F2N4O2.C20H22BFN2O4S.C14H16ClFN2O2.3CH4.Y/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;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;15-14-17-6-10(16)11(18-14)5-9-7-1-3-8(4-2-7)12(9)13(19)20;;;;/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);6-12H,1-5H3;6-9,12H,1-5H2,(H,19,20);3*1H4;/t16?,17?,20?,25-;10?,11?,13?,18-;;7?,8?,9?,12-;;;;/m00.0..../s1
• InChIKey: WNCLXTPBQALOJC-FQCVYQEISA-N
• XLogP: 16.85
• TPSA: 340.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.08
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium?

The IUPAC name of (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium (CID 159295073) is (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium.

What is the SMILES notation for (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium?

The canonical SMILES for (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium is C.C.C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(O)[C@H]1C2CCC(CC2)C1Cc1nc(Cl)ncc1F.[Y].

What is the InChIKey of (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium?

The InChIKey is WNCLXTPBQALOJC-FQCVYQEISA-N. The full InChI is InChI=1S/C28H26F2N4O4S.C21H20F2N4O2.C20H22BFN2O4S.C14H16ClFN2O2.3CH4.Y/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;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;15-14-17-6-10(16)11(18-14)5-9-7-1-3-8(4-2-7)12(9)13(19)20;;;;/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);6-12H,1-5H3;6-9,12H,1-5H2,(H,19,20);3*1H4;/t16?,17?,20?,25-;10?,11?,13?,18-;;7?,8?,9?,12-;;;;/m00.0..../s1.

What are the key properties of (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium?

(2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium has a molecular weight of 1803.08 g/mol, XLogP of 16.85, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-chloro-5-fluoropyrimidin-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;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane;yttrium is sourced from PubChem (CID 159295073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).