methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C28H28FN5O4S — CID 57388277

About methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 57388277) has the molecular formula C28H28FN5O4S and a molecular weight of 549.63 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 57388277
• Molecular Formula: C28H28FN5O4S
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.18
• IUPAC Name: methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cncc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
• InChI: InChI=1S/C28H28FN5O4S/c1-16-3-9-20(10-4-16)39(36,37)34-15-22(21-11-19(29)12-31-27(21)34)23-13-30-14-24(32-23)33-26-18-7-5-17(6-8-18)25(26)28(35)38-2/h3-4,9-15,17-18,25-26H,5-8H2,1-2H3,(H,32,33)/t17?,18?,25-,26-/m0/s1
• InChIKey: OMGOLMQJSYJISS-NLRAZLJFSA-N
• XLogP: 4.57
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 57388277) is methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cncc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.

What is the InChIKey of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is OMGOLMQJSYJISS-NLRAZLJFSA-N. The full InChI is InChI=1S/C28H28FN5O4S/c1-16-3-9-20(10-4-16)39(36,37)34-15-22(21-11-19(29)12-31-27(21)34)23-13-30-14-24(32-23)33-26-18-7-5-17(6-8-18)25(26)28(35)38-2/h3-4,9-15,17-18,25-26H,5-8H2,1-2H3,(H,32,33)/t17?,18?,25-,26-/m0/s1.

What are the key properties of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 549.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 57388277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).