3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal

C25H25F2N5O3S — CID 123489723

About 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal

3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal (PubChem CID 123489723) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal
• PubChem CID: 123489723
• Molecular Formula: C25H25F2N5O3S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.16
• IUPAC Name: 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal
• SMILES: Cc1ccc(S(=O)(=O)c2c(F)cnc3[nH]cc(-c4ncc(F)c(NC(CC=O)C(C)(C)C)n4)c23)cc1
• InChI: InChI=1S/C25H25F2N5O3S/c1-14-5-7-15(8-6-14)36(34,35)21-17(26)12-30-24-20(21)16(11-28-24)22-29-13-18(27)23(32-22)31-19(9-10-33)25(2,3)4/h5-8,10-13,19H,9H2,1-4H3,(H,28,30)(H,29,31,32)
• InChIKey: NXFINUCQEFMPHR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal?

The IUPAC name of 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal (CID 123489723) is 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal.

What is the SMILES notation for 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal?

The canonical SMILES for 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal is Cc1ccc(S(=O)(=O)c2c(F)cnc3[nH]cc(-c4ncc(F)c(NC(CC=O)C(C)(C)C)n4)c23)cc1.

What is the InChIKey of 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal?

The InChIKey is NXFINUCQEFMPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-14-5-7-15(8-6-14)36(34,35)21-17(26)12-30-24-20(21)16(11-28-24)22-29-13-18(27)23(32-22)31-19(9-10-33)25(2,3)4/h5-8,10-13,19H,9H2,1-4H3,(H,28,30)(H,29,31,32).

What are the key properties of 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal?

3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal has a molecular weight of 513.57 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanal is sourced from PubChem (CID 123489723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).