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

C29H29FN4O4S — CID 57388993

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

methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 57388993) has the molecular formula C29H29FN4O4S and a molecular weight of 548.64 g/mol. Its IUPAC name is methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 57388993
• Molecular Formula: C29H29FN4O4S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.19
• IUPAC Name: methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)C1C2CCC(CC2)C1Nc1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c1
• InChI: InChI=1S/C29H29FN4O4S/c1-17-3-9-22(10-4-17)39(36,37)34-16-24(23-13-20(30)15-32-28(23)34)25-14-21(11-12-31-25)33-27-19-7-5-18(6-8-19)26(27)29(35)38-2/h3-4,9-16,18-19,26-27H,5-8H2,1-2H3,(H,31,33)
• InChIKey: COUVYWBFIZMURQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 57388993) is methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c1.

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

The InChIKey is COUVYWBFIZMURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S/c1-17-3-9-22(10-4-17)39(36,37)34-16-24(23-13-20(30)15-32-28(23)34)25-14-21(11-12-31-25)33-27-19-7-5-18(6-8-19)26(27)29(35)38-2/h3-4,9-16,18-19,26-27H,5-8H2,1-2H3,(H,31,33).

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

methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 57388993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).