3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C61H58F4N8O4 — CID 134272624

About 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272624) has the molecular formula C61H58F4N8O4 and a molecular weight of 1043.18 g/mol. Its IUPAC name is 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134272624
• Molecular Formula: C61H58F4N8O4
• Molecular Weight: 1043.18 g/mol
• Exact Mass: 1042.45
• IUPAC Name: 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC(C)(Cn1cc(-c2nc(NC3C4CCC(CC4)C3C(=O)O)cc(-c3ccc(C4CC4)cc3)n2)c2cc(F)cc(F)c21)c1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1
• InChI: InChI=1S/C61H58F4N8O4/c1-61(2,38-19-17-33(18-20-38)48-26-49(69-53-36-13-9-34(10-14-36)51(53)59(74)75)71-57(67-48)43-27-66-55-41(43)21-39(62)23-45(55)64)29-73-28-44(42-22-40(63)24-46(65)56(42)73)58-68-47(32-7-5-31(6-8-32)30-3-4-30)25-50(72-58)70-54-37-15-11-35(12-16-37)52(54)60(76)77/h5-8,17-28,30,34-37,51-54,66H,3-4,9-16,29H2,1-2H3,(H,74,75)(H,76,77)(H,67,69,71)(H,68,70,72)
• InChIKey: BGNQKOCMIGMLIU-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 170.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.18
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272624) is 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)(Cn1cc(-c2nc(NC3C4CCC(CC4)C3C(=O)O)cc(-c3ccc(C4CC4)cc3)n2)c2cc(F)cc(F)c21)c1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1.

What is the InChIKey of 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is BGNQKOCMIGMLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58F4N8O4/c1-61(2,38-19-17-33(18-20-38)48-26-49(69-53-36-13-9-34(10-14-36)51(53)59(74)75)71-57(67-48)43-27-66-55-41(43)21-39(62)23-45(55)64)29-73-28-44(42-22-40(63)24-46(65)56(42)73)58-68-47(32-7-5-31(6-8-32)30-3-4-30)25-50(72-58)70-54-37-15-11-35(12-16-37)52(54)60(76)77/h5-8,17-28,30,34-37,51-54,66H,3-4,9-16,29H2,1-2H3,(H,74,75)(H,76,77)(H,67,69,71)(H,68,70,72).

What are the key properties of 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1043.18 g/mol, XLogP of 13.38, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).