3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C50H42F4N10O5 — CID 155135387

About 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155135387) has the molecular formula C50H42F4N10O5 and a molecular weight of 938.94 g/mol. Its IUPAC name is 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 155135387
• Molecular Formula: C50H42F4N10O5
• Molecular Weight: 938.94 g/mol
• Exact Mass: 938.33
• IUPAC Name: 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(-c3coc(-c4nc(-c5c[nH]c6ncc(F)cc56)nc(NC5C6CCC(CC6)C5C(=O)O)c4F)c3)c3ncc(F)cc23)nc(-c2ccccc2)c1F
• InChI: InChI=1S/C50H42F4N10O5/c51-27-14-30-32(19-56-43(30)55-17-27)44-61-42(38(54)47(62-44)59-40-26-12-8-23(9-13-26)36(40)50(67)68)34-16-29(21-69-34)64-20-33(31-15-28(52)18-57-48(31)64)45-60-41(24-4-2-1-3-5-24)37(53)46(63-45)58-39-25-10-6-22(7-11-25)35(39)49(65)66/h1-5,14-23,25-26,35-36,39-40H,6-13H2,(H,55,56)(H,65,66)(H,67,68)(H,58,60,63)(H,59,61,62)
• InChIKey: WQEBCRDNKJIZMH-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 209.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.94
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155135387) is 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(-c3coc(-c4nc(-c5c[nH]c6ncc(F)cc56)nc(NC5C6CCC(CC6)C5C(=O)O)c4F)c3)c3ncc(F)cc23)nc(-c2ccccc2)c1F.

What is the InChIKey of 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is WQEBCRDNKJIZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42F4N10O5/c51-27-14-30-32(19-56-43(30)55-17-27)44-61-42(38(54)47(62-44)59-40-26-12-8-23(9-13-26)36(40)50(67)68)34-16-29(21-69-34)64-20-33(31-15-28(52)18-57-48(31)64)45-60-41(24-4-2-1-3-5-24)37(53)46(63-45)58-39-25-10-6-22(7-11-25)35(39)49(65)66/h1-5,14-23,25-26,35-36,39-40H,6-13H2,(H,55,56)(H,65,66)(H,67,68)(H,58,60,63)(H,59,61,62).

What are the key properties of 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 938.94 g/mol, XLogP of 9.90, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-[5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]furan-3-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155135387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).