4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile

C₅₃H₅₂F₄N₁₂O₄ — CID 146304528

About 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile

4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile (PubChem CID 146304528) has the molecular formula C₅₃H₅₂F₄N₁₂O₄ and a molecular weight of 997.07 g/mol. Its IUPAC name is 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile
• PubChem CID: 146304528
• Molecular Formula: C₅₃H₅₂F₄N₁₂O₄
• Molecular Weight: 997.07 g/mol
• Exact Mass: 996.42
• IUPAC Name: 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile
• SMILES: CCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCCN6CCC(n7cc(-c8cnc9[nH]cc(Cc%10c(F)c(OC)cc(OC)c%10F)c9c8)c(C#N)n7)CC6)c5F)c4c3)c(C#N)n2)CC1
• InChI: InChI=1S/C53H52F4N12O4/c1-5-66-10-6-34(7-11-66)68-28-40(42(22-58)64-68)33-17-37-31(25-61-53(37)63-27-33)19-39-50(56)46(72-4)21-47(51(39)57)73-15-14-67-12-8-35(9-13-67)69-29-41(43(23-59)65-69)32-16-36-30(24-60-52(36)62-26-32)18-38-48(54)44(70-2)20-45(71-3)49(38)55/h16-17,20-21,24-29,34-35H,5-15,18-19H2,1-4H3,(H,60,62)(H,61,63)
• InChIKey: SDGYXWNQGBIVBR-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 183.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.07
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile?

The IUPAC name of 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile (CID 146304528) is 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile.

What is the SMILES notation for 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile?

The canonical SMILES for 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile is CCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCCN6CCC(n7cc(-c8cnc9[nH]cc(Cc%10c(F)c(OC)cc(OC)c%10F)c9c8)c(C#N)n7)CC6)c5F)c4c3)c(C#N)n2)CC1.

What is the InChIKey of 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile?

The InChIKey is SDGYXWNQGBIVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52F4N12O4/c1-5-66-10-6-34(7-11-66)68-28-40(42(22-58)64-68)33-17-37-31(25-61-53(37)63-27-33)19-39-50(56)46(72-4)21-47(51(39)57)73-15-14-67-12-8-35(9-13-67)69-29-41(43(23-59)65-69)32-16-36-30(24-60-52(36)62-26-32)18-38-48(54)44(70-2)20-45(71-3)49(38)55/h16-17,20-21,24-29,34-35H,5-15,18-19H2,1-4H3,(H,60,62)(H,61,63).

What are the key properties of 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile?

4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile has a molecular weight of 997.07 g/mol, XLogP of 9.05, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[3-[2-[4-[3-cyano-4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1-ethylpiperidin-4-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 146304528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146304528 — identifiers, structure, computed properties (public domain)

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