4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile

C88H82F6N12O6 — CID 146304464

About 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile

4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile (PubChem CID 146304464) has the molecular formula C88H82F6N12O6 and a molecular weight of 1517.69 g/mol. Its IUPAC name is 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile
• PubChem CID: 146304464
• Molecular Formula: C88H82F6N12O6
• Molecular Weight: 1517.69 g/mol
• Exact Mass: 1516.64
• IUPAC Name: 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile
• SMILES: CCN1CCC(C#N)(c2ccc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCc6ccc(-c7cnc8[nH]cc(Cc9c(F)c(OC)cc(OCc%10cc(-c%11cnc%12[nH]cc(Cc%13c(F)c(OC)cc(OC)c%13F)c%12c%11)cc(C%11(C#N)CCN(CC)CC%11)c%10)c9F)c8c7)cc6C6(C#N)CCNCC6)c5F)c4c3)cc2)CC1
• InChI: InChI=1S/C88H82F6N12O6/c1-7-105-23-17-86(48-95,18-24-105)62-13-11-52(12-14-62)56-30-64-60(44-102-83(64)99-40-56)34-69-80(92)74(110-6)39-76(82(69)94)112-47-54-10-9-53(36-70(54)88(50-97)15-21-98-22-16-88)57-31-65-61(45-103-84(65)100-41-57)35-68-79(91)73(109-5)38-75(81(68)93)111-46-51-27-55(29-63(28-51)87(49-96)19-25-106(8-2)26-20-87)58-32-66-59(43-104-85(66)101-42-58)33-67-77(89)71(107-3)37-72(108-4)78(67)90/h9-14,27-32,36-45,98H,7-8,15-26,33-35,46-47H2,1-6H3,(H,99,102)(H,100,103)(H,101,104)
• InChIKey: JIIGJPBXXPXDDX-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 231.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.69
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile?

The IUPAC name of 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile (CID 146304464) is 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile.

What is the SMILES notation for 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile?

The canonical SMILES for 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile is CCN1CCC(C#N)(c2ccc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCc6ccc(-c7cnc8[nH]cc(Cc9c(F)c(OC)cc(OCc%10cc(-c%11cnc%12[nH]cc(Cc%13c(F)c(OC)cc(OC)c%13F)c%12c%11)cc(C%11(C#N)CCN(CC)CC%11)c%10)c9F)c8c7)cc6C6(C#N)CCNCC6)c5F)c4c3)cc2)CC1.

What is the InChIKey of 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile?

The InChIKey is JIIGJPBXXPXDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H82F6N12O6/c1-7-105-23-17-86(48-95,18-24-105)62-13-11-52(12-14-62)56-30-64-60(44-102-83(64)99-40-56)34-69-80(92)74(110-6)39-76(82(69)94)112-47-54-10-9-53(36-70(54)88(50-97)15-21-98-22-16-88)57-31-65-61(45-103-84(65)100-41-57)35-68-79(91)73(109-5)38-75(81(68)93)111-46-51-27-55(29-63(28-51)87(49-96)19-25-106(8-2)26-20-87)58-32-66-59(43-104-85(66)101-42-58)33-67-77(89)71(107-3)37-72(108-4)78(67)90/h9-14,27-32,36-45,98H,7-8,15-26,33-35,46-47H2,1-6H3,(H,99,102)(H,100,103)(H,101,104).

What are the key properties of 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile?

4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile has a molecular weight of 1517.69 g/mol, XLogP of 17.01, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[[3-[[4-[3-[[3-[[3-(4-cyano-1-ethylpiperidin-4-yl)-5-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-cyanopiperidin-4-yl)phenyl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile is sourced from PubChem (CID 146304464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).