N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine

C32H29F2N5O2S — CID 134263791

About N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine (PubChem CID 134263791) has the molecular formula C32H29F2N5O2S and a molecular weight of 585.68 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine
• PubChem CID: 134263791
• Molecular Formula: C32H29F2N5O2S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.20
• IUPAC Name: N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CC5CCC4CC5)cc(-c4cccnc4)n3)c3cc(F)cc(F)c32)cc1
• InChI: InChI=1S/C32H29F2N5O2S/c1-19-4-10-24(11-5-19)42(40,41)39-18-26(25-14-23(33)15-27(34)31(25)39)32-37-29(22-3-2-12-35-17-22)16-30(38-32)36-28-13-20-6-8-21(28)9-7-20/h2-5,10-12,14-18,20-21,28H,6-9,13H2,1H3,(H,36,37,38)
• InChIKey: ASPMVOZAIADVQY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine?

The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine (CID 134263791) is N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine.

What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine?

The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CC5CCC4CC5)cc(-c4cccnc4)n3)c3cc(F)cc(F)c32)cc1.

What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine?

The InChIKey is ASPMVOZAIADVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O2S/c1-19-4-10-24(11-5-19)42(40,41)39-18-26(25-14-23(33)15-27(34)31(25)39)32-37-29(22-3-2-12-35-17-22)16-30(38-32)36-28-13-20-6-8-21(28)9-7-20/h2-5,10-12,14-18,20-21,28H,6-9,13H2,1H3,(H,36,37,38).

What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine?

N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 585.68 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bicyclo[2.2.2]octanyl)-2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-6-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 134263791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).