3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C87H71F6N15O6 — CID 138747892

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

3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138747892) has the molecular formula C87H71F6N15O6 and a molecular weight of 1536.61 g/mol. Its IUPAC name is 3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 138747892
• Molecular Formula: C87H71F6N15O6
• Molecular Weight: 1536.61 g/mol
• Exact Mass: 1535.56
• IUPAC Name: 3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(-c3cccc(-n4ccc5c(N[C@@H]6C7CCC(CC7)[C@H]6C(=O)O)nc(-c6cn(-c7cccc(-n8ccc9c(N[C@@H]%10C%11CCC(CC%11)[C@H]%10C(=O)O)nc(-c%10c[nH]c%11c(F)cc(F)cc%10%11)nc98)c7)c7c(F)cc(F)cc67)nc54)c3)c3c(F)cc(F)cc23)nc2c1ccn2-c1ccccc1
• InChI: InChI=1S/C87H71F6N15O6/c88-47-30-58-61(38-94-73(58)64(91)33-47)79-98-76(95-70-44-18-12-41(13-19-44)67(70)85(109)110)56-25-28-105(83(56)101-79)51-8-4-10-53(36-51)108-40-63(60-32-49(90)35-66(93)75(60)108)81-100-78(97-72-46-22-16-43(17-23-46)69(72)87(113)114)57-26-29-106(84(57)103-81)52-9-5-11-54(37-52)107-39-62(59-31-48(89)34-65(92)74(59)107)80-99-77(96-71-45-20-14-42(15-21-45)68(71)86(111)112)55-24-27-104(82(55)102-80)50-6-2-1-3-7-50/h1-11,24-46,67-72,94H,12-23H2,(H,109,110)(H,111,112)(H,113,114)(H,95,98,101)(H,96,99,102)(H,97,100,103)/t41?,42?,43?,44?,45?,46?,67-,68?,69-,70-,71?,72-/m1/s1
• InChIKey: FBBPWSJAWHNQMZ-QYTPJHKWSA-N
• XLogP: 18.00
• TPSA: 265.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.61
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138747892) is 3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for 3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2cn(-c3cccc(-n4ccc5c(N[C@@H]6C7CCC(CC7)[C@H]6C(=O)O)nc(-c6cn(-c7cccc(-n8ccc9c(N[C@@H]%10C%11CCC(CC%11)[C@H]%10C(=O)O)nc(-c%10c[nH]c%11c(F)cc(F)cc%10%11)nc98)c7)c7c(F)cc(F)cc67)nc54)c3)c3c(F)cc(F)cc23)nc2c1ccn2-c1ccccc1.

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

The InChIKey is FBBPWSJAWHNQMZ-QYTPJHKWSA-N. The full InChI is InChI=1S/C87H71F6N15O6/c88-47-30-58-61(38-94-73(58)64(91)33-47)79-98-76(95-70-44-18-12-41(13-19-44)67(70)85(109)110)56-25-28-105(83(56)101-79)51-8-4-10-53(36-51)108-40-63(60-32-49(90)35-66(93)75(60)108)81-100-78(97-72-46-22-16-43(17-23-46)69(72)87(113)114)57-26-29-106(84(57)103-81)52-9-5-11-54(37-52)107-39-62(59-31-48(89)34-65(92)74(59)107)80-99-77(96-71-45-20-14-42(15-21-45)68(71)86(111)112)55-24-27-104(82(55)102-80)50-6-2-1-3-7-50/h1-11,24-46,67-72,94H,12-23H2,(H,109,110)(H,111,112)(H,113,114)(H,95,98,101)(H,96,99,102)(H,97,100,103)/t41?,42?,43?,44?,45?,46?,67-,68?,69-,70-,71?,72-/m1/s1.

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

3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1536.61 g/mol, XLogP of 18.00, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138747892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).