(2S,3S)-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

C27H25F2N5O4S — CID 118085215

About (2S,3S)-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

(2S,3S)-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 (PubChem CID 118085215) has the molecular formula C27H25F2N5O4S and a molecular weight of 553.59 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]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 118085215
• Molecular Formula: C27H25F2N5O4S
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.16
• IUPAC Name: (2S,3S)-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
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C27H25F2N5O4S/c1-14-2-8-18(9-3-14)39(37,38)34-13-20(19-10-17(28)11-31-26(19)34)24-30-12-21(29)25(33-24)32-23-16-6-4-15(5-7-16)22(23)27(35)36/h2-3,8-13,15-16,22-23H,4-7H2,1H3,(H,35,36)(H,30,32,33)/t15?,16?,22-,23-/m0/s1
• InChIKey: CRLSTVBWEKPEFE-JKUSDIHRSA-N
• XLogP: 4.62
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

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]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 118085215) is (2S,3S)-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.

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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

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]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is CRLSTVBWEKPEFE-JKUSDIHRSA-N. The full InChI is InChI=1S/C27H25F2N5O4S/c1-14-2-8-18(9-3-14)39(37,38)34-13-20(19-10-17(28)11-31-26(19)34)24-30-12-21(29)25(33-24)32-23-16-6-4-15(5-7-16)22(23)27(35)36/h2-3,8-13,15-16,22-23H,4-7H2,1H3,(H,35,36)(H,30,32,33)/t15?,16?,22-,23-/m0/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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-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 has a molecular weight of 553.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 118085215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).