methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate

C30H29F3N4O4S — CID 67976207

About methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate

methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 67976207) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate
• PubChem CID: 67976207
• Molecular Formula: C30H29F3N4O4S
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.19
• IUPAC Name: methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate
• SMILES: COC(=O)C1C2CCCC(CC2)C1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(F)cc1F
• InChI: InChI=1S/C30H29F3N4O4S/c1-16-6-10-20(11-7-16)42(39,40)37-15-22(21-12-19(31)14-34-29(21)37)27-23(32)13-24(33)28(36-27)35-26-18-5-3-4-17(8-9-18)25(26)30(38)41-2/h6-7,10-15,17-18,25-26H,3-5,8-9H2,1-2H3,(H,35,36)
• InChIKey: LKNNMMPBGDQDQN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate?

The IUPAC name of methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate (CID 67976207) is methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate.

What is the SMILES notation for methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate?

The canonical SMILES for methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate is COC(=O)C1C2CCCC(CC2)C1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(F)cc1F.

What is the InChIKey of methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate?

The InChIKey is LKNNMMPBGDQDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c1-16-6-10-20(11-7-16)42(39,40)37-15-22(21-12-19(31)14-34-29(21)37)27-23(32)13-24(33)28(36-27)35-26-18-5-3-4-17(8-9-18)25(26)30(38)41-2/h6-7,10-15,17-18,25-26H,3-5,8-9H2,1-2H3,(H,35,36).

What are the key properties of methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate?

methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 598.65 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 67976207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).