2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid

C26H27F2N5O6S2 — CID 118215532

About 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid

2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid (PubChem CID 118215532) has the molecular formula C26H27F2N5O6S2 and a molecular weight of 607.66 g/mol. Its IUPAC name is 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid
• PubChem CID: 118215532
• Molecular Formula: C26H27F2N5O6S2
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.14
• IUPAC Name: 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)(=O)CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H27F2N5O6S2/c1-15-5-7-17(8-6-15)41(38,39)33-12-19(18-9-16(27)10-30-25(18)33)23-29-11-20(28)24(32-23)31-21(26(2,3)4)13-40(36,37)14-22(34)35/h5-12,21H,13-14H2,1-4H3,(H,34,35)(H,29,31,32)/t21-/m1/s1
• InChIKey: GATDMODULJOQMM-OAQYLSRUSA-N
• XLogP: 3.64
• TPSA: 161.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid?

The IUPAC name of 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid (CID 118215532) is 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid.

What is the SMILES notation for 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid?

The canonical SMILES for 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)(=O)CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid?

The InChIKey is GATDMODULJOQMM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27F2N5O6S2/c1-15-5-7-17(8-6-15)41(38,39)33-12-19(18-9-16(27)10-30-25(18)33)23-29-11-20(28)24(32-23)31-21(26(2,3)4)13-40(36,37)14-22(34)35/h5-12,21H,13-14H2,1-4H3,(H,34,35)(H,29,31,32)/t21-/m1/s1.

What are the key properties of 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid?

2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid has a molecular weight of 607.66 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfonylacetic acid is sourced from PubChem (CID 118215532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).