3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C31H29F2N5O4S — CID 138685285

About 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138685285) has the molecular formula C31H29F2N5O4S and a molecular weight of 605.67 g/mol. Its IUPAC name is 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 138685285
• Molecular Formula: C31H29F2N5O4S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.19
• IUPAC Name: 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c4ccn(C)c4n3)c3cc(F)cc(F)c32)cc1
• InChI: InChI=1S/C31H29F2N5O4S/c1-16-3-9-20(10-4-16)43(41,42)38-15-23(22-13-19(32)14-24(33)27(22)38)29-35-28(21-11-12-37(2)30(21)36-29)34-26-18-7-5-17(6-8-18)25(26)31(39)40/h3-4,9-15,17-18,25-26H,5-8H2,1-2H3,(H,39,40)(H,34,35,36)
• InChIKey: AHFDYWOSVMZLKH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 119.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138685285) is 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c4ccn(C)c4n3)c3cc(F)cc(F)c32)cc1.

What is the InChIKey of 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is AHFDYWOSVMZLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O4S/c1-16-3-9-20(10-4-16)43(41,42)38-15-23(22-13-19(32)14-24(33)27(22)38)29-35-28(21-11-12-37(2)30(21)36-29)34-26-18-7-5-17(6-8-18)25(26)31(39)40/h3-4,9-15,17-18,25-26H,5-8H2,1-2H3,(H,39,40)(H,34,35,36).

What are the key properties of 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 605.67 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138685285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).