methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C27H27FN6O4S — CID 67976310

About methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 67976310) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 67976310
• Molecular Formula: C27H27FN6O4S
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)C1C2CCC(CC2)C1Nc1cnnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
• InChI: InChI=1S/C27H27FN6O4S/c1-15-3-9-19(10-4-15)39(36,37)34-14-21(20-11-18(28)12-29-26(20)34)25-32-22(13-30-33-25)31-24-17-7-5-16(6-8-17)23(24)27(35)38-2/h3-4,9-14,16-17,23-24H,5-8H2,1-2H3,(H,31,32,33)
• InChIKey: QBSZNNUTFZJYMX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 128.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 67976310) is methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1cnnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.

What is the InChIKey of methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is QBSZNNUTFZJYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-15-3-9-19(10-4-15)39(36,37)34-14-21(20-11-18(28)12-29-26(20)34)25-32-22(13-30-33-25)31-24-17-7-5-16(6-8-17)23(24)27(35)38-2/h3-4,9-14,16-17,23-24H,5-8H2,1-2H3,(H,31,32,33).

What are the key properties of methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 67976310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).