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

C87H80F6N12O6 — CID 163626594

About 4-[4-[3-[[3-[4-[3-[[3-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-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-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile (PubChem CID 163626594) has the molecular formula C87H80F6N12O6 and a molecular weight of 1503.66 g/mol. Its IUPAC name is 4-[4-[3-[[3-[4-[3-[[3-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-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-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile
• PubChem CID: 163626594
• Molecular Formula: C87H80F6N12O6
• Molecular Weight: 1503.66 g/mol
• Exact Mass: 1502.62
• IUPAC Name: 4-[4-[3-[[3-[4-[3-[[3-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-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(Oc6ccc(-c7cnc8[nH]cc(Cc9c(F)c(OC)cc(OCc%10ccc(-c%11cnc%12[nH]cc(Cc%13c(F)c(OC)cc(OC)c%13F)c%12c%11)cc%10C%10(C#N)CCN(CC)CC%10)c9F)c8c7)cc6C6(C#N)CCNCC6)c5F)c4c3)cc2)CC1
• InChI: InChI=1S/C87H80F6N12O6/c1-7-104-25-19-85(47-94,20-26-104)60-14-11-50(12-15-60)54-29-61-59(45-101-82(61)98-40-54)34-66-79(91)73(109-6)39-75(81(66)93)111-69-16-13-52(36-68(69)86(48-95)17-23-97-24-18-86)56-31-63-58(44-103-84(63)100-42-56)33-65-78(90)72(108-5)38-74(80(65)92)110-46-53-10-9-51(35-67(53)87(49-96)21-27-105(8-2)28-22-87)55-30-62-57(43-102-83(62)99-41-55)32-64-76(88)70(106-3)37-71(107-4)77(64)89/h9-16,29-31,35-45,97H,7-8,17-28,32-34,46H2,1-6H3,(H,98,101)(H,99,102)(H,100,103)
• InChIKey: HSOFXOUEPZOQBG-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 231.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.66
LogP ≤ 5	17.23
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-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-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-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile (CID 163626594) is 4-[4-[3-[[3-[4-[3-[[3-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-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-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-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-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-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(Oc6ccc(-c7cnc8[nH]cc(Cc9c(F)c(OC)cc(OCc%10ccc(-c%11cnc%12[nH]cc(Cc%13c(F)c(OC)cc(OC)c%13F)c%12c%11)cc%10C%10(C#N)CCN(CC)CC%10)c9F)c8c7)cc6C6(C#N)CCNCC6)c5F)c4c3)cc2)CC1.

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

The InChIKey is HSOFXOUEPZOQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H80F6N12O6/c1-7-104-25-19-85(47-94,20-26-104)60-14-11-50(12-15-60)54-29-61-59(45-101-82(61)98-40-54)34-66-79(91)73(109-6)39-75(81(66)93)111-69-16-13-52(36-68(69)86(48-95)17-23-97-24-18-86)56-31-63-58(44-103-84(63)100-42-56)33-65-78(90)72(108-5)38-74(80(65)92)110-46-53-10-9-51(35-67(53)87(49-96)21-27-105(8-2)28-22-87)55-30-62-57(43-102-83(62)99-41-55)32-64-76(88)70(106-3)37-71(107-4)77(64)89/h9-16,29-31,35-45,97H,7-8,17-28,32-34,46H2,1-6H3,(H,98,101)(H,99,102)(H,100,103).

What are the key properties of 4-[4-[3-[[3-[4-[3-[[3-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-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-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile has a molecular weight of 1503.66 g/mol, XLogP of 17.23, 23 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-[[2-(4-cyano-1-ethylpiperidin-4-yl)-4-[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)phenoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-1-ethylpiperidine-4-carbonitrile is sourced from PubChem (CID 163626594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).