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

C30H28F4N4O4S — CID 57388241

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

methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 57388241) has the molecular formula C30H28F4N4O4S and a molecular weight of 616.64 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 57388241
• Molecular Formula: C30H28F4N4O4S
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.18
• IUPAC Name: methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(C(F)(F)F)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
• InChI: InChI=1S/C30H28F4N4O4S/c1-16-3-9-21(10-4-16)43(40,41)38-15-23(22-13-20(31)14-35-28(22)38)24-11-19(30(32,33)34)12-25(36-24)37-27-18-7-5-17(6-8-18)26(27)29(39)42-2/h3-4,9-15,17-18,26-27H,5-8H2,1-2H3,(H,36,37)/t17?,18?,26-,27-/m1/s1
• InChIKey: AXNQIHIZQMDRQV-HZQGAYQTSA-N
• XLogP: 6.19
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 57388241) is methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(C(F)(F)F)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.

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

The InChIKey is AXNQIHIZQMDRQV-HZQGAYQTSA-N. The full InChI is InChI=1S/C30H28F4N4O4S/c1-16-3-9-21(10-4-16)43(40,41)38-15-23(22-13-20(31)14-35-28(22)38)24-11-19(30(32,33)34)12-25(36-24)37-27-18-7-5-17(6-8-18)26(27)29(39)42-2/h3-4,9-15,17-18,26-27H,5-8H2,1-2H3,(H,36,37)/t17?,18?,26-,27-/m1/s1.

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

methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 616.64 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 57388241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).