3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C30H30FN5O4S — CID 137351809

About 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137351809) has the molecular formula C30H30FN5O4S and a molecular weight of 575.67 g/mol. Its IUPAC name is 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 137351809
• Molecular Formula: C30H30FN5O4S
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.20
• IUPAC Name: 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)cc(C4CC4)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C30H30FN5O4S/c1-16-2-10-21(11-3-16)41(39,40)36-15-23(22-12-20(31)14-32-29(22)36)28-33-24(17-4-5-17)13-25(35-28)34-27-19-8-6-18(7-9-19)26(27)30(37)38/h2-3,10-15,17-19,26-27H,4-9H2,1H3,(H,37,38)(H,33,34,35)
• InChIKey: LCCVJARUAAIIEH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137351809) is 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)cc(C4CC4)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is LCCVJARUAAIIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4S/c1-16-2-10-21(11-3-16)41(39,40)36-15-23(22-12-20(31)14-32-29(22)36)28-33-24(17-4-5-17)13-25(35-28)34-27-19-8-6-18(7-9-19)26(27)30(37)38/h2-3,10-15,17-19,26-27H,4-9H2,1H3,(H,37,38)(H,33,34,35).

What are the key properties of 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 575.67 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137351809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).