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

C26H27F2N5O4S — CID 71247943

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

4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid (PubChem CID 71247943) has the molecular formula C26H27F2N5O4S and a molecular weight of 543.60 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: 4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid
• PubChem CID: 71247943
• Molecular Formula: C26H27F2N5O4S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.18
• IUPAC Name: 4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CCC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H27F2N5O4S/c1-15-5-7-17(8-6-15)38(36,37)33-14-19(18-11-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(26(2,3)4)9-10-22(34)35/h5-8,11-14,21H,9-10H2,1-4H3,(H,34,35)(H,29,31,32)
• InChIKey: AQEHFBMCAZVSQZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid (CID 71247943) is 4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid.

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

The canonical SMILES for 4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CCC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

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

The InChIKey is AQEHFBMCAZVSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4S/c1-15-5-7-17(8-6-15)38(36,37)33-14-19(18-11-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(26(2,3)4)9-10-22(34)35/h5-8,11-14,21H,9-10H2,1-4H3,(H,34,35)(H,29,31,32).

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

4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 543.60 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 71247943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).