5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C26H26F2N4O2S — CID 158331964

About 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 158331964) has the molecular formula C26H26F2N4O2S and a molecular weight of 496.58 g/mol. Its IUPAC name is 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• PubChem CID: 158331964
• Molecular Formula: C26H26F2N4O2S
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.17
• IUPAC Name: 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](C)C4)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H26F2N4O2S/c1-16-6-8-20(9-7-16)35(33,34)32-15-22(21-12-19(27)13-30-26(21)32)25-29-14-23(28)24(31-25)11-18-5-3-4-17(2)10-18/h6-9,12-15,17-18H,3-5,10-11H2,1-2H3/t17-,18+/m1/s1
• InChIKey: UBLULRHWXMIEET-MSOLQXFVSA-N
• XLogP: 5.69
• TPSA: 77.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 158331964) is 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](C)C4)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The InChIKey is UBLULRHWXMIEET-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H26F2N4O2S/c1-16-6-8-20(9-7-16)35(33,34)32-15-22(21-12-19(27)13-30-26(21)32)25-29-14-23(28)24(31-25)11-18-5-3-4-17(2)10-18/h6-9,12-15,17-18H,3-5,10-11H2,1-2H3/t17-,18+/m1/s1.

What are the key properties of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 496.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158331964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).