methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate

C31H35F3N4O4S — CID 67988181

About methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate

methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate (PubChem CID 67988181) has the molecular formula C31H35F3N4O4S and a molecular weight of 616.71 g/mol. Its IUPAC name is methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate
• PubChem CID: 67988181
• Molecular Formula: C31H35F3N4O4S
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.23
• IUPAC Name: methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate
• SMILES: CCC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(F)cc1F)[C@@H](C(=O)OC)C(C)CC(C)C
• InChI: InChI=1S/C31H35F3N4O4S/c1-7-26(27(31(39)42-6)19(5)12-17(2)3)36-29-25(34)14-24(33)28(37-29)23-16-38(30-22(23)13-20(32)15-35-30)43(40,41)21-10-8-18(4)9-11-21/h8-11,13-17,19,26-27H,7,12H2,1-6H3,(H,36,37)/t19?,26?,27-/m0/s1
• InChIKey: MNLUBYNVNWHCAL-OEKBCGQZSA-N
• XLogP: 6.72
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate?

The IUPAC name of methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate (CID 67988181) is methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate.

What is the SMILES notation for methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate?

The canonical SMILES for methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate is CCC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(F)cc1F)[C@@H](C(=O)OC)C(C)CC(C)C.

What is the InChIKey of methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate?

The InChIKey is MNLUBYNVNWHCAL-OEKBCGQZSA-N. The full InChI is InChI=1S/C31H35F3N4O4S/c1-7-26(27(31(39)42-6)19(5)12-17(2)3)36-29-25(34)14-24(33)28(37-29)23-16-38(30-22(23)13-20(32)15-35-30)43(40,41)21-10-8-18(4)9-11-21/h8-11,13-17,19,26-27H,7,12H2,1-6H3,(H,36,37)/t19?,26?,27-/m0/s1.

What are the key properties of methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate?

methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate has a molecular weight of 616.71 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[1-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]propyl]-3,5-dimethylhexanoate is sourced from PubChem (CID 67988181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).