3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine

C52H50F4N10O4 — CID 146304465

About 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304465) has the molecular formula C52H50F4N10O4 and a molecular weight of 955.03 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 146304465
• Molecular Formula: C52H50F4N10O4
• Molecular Weight: 955.03 g/mol
• Exact Mass: 954.40
• IUPAC Name: 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cncc(C5CCN(CCCOc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cncc(C%10=CCNCC%10)n9)cc78)c6F)CC5)n4)cc23)c1F
• InChI: InChI=1S/C52H50F4N10O4/c1-67-43-19-44(68-2)48(54)37(47(43)53)15-31-21-60-51-35(31)18-34(24-63-51)42-28-59-26-40(65-42)30-7-12-66(13-8-30)11-4-14-70-46-20-45(69-3)49(55)38(50(46)56)16-32-22-61-52-36(32)17-33(23-62-52)41-27-58-25-39(64-41)29-5-9-57-10-6-29/h5,17-28,30,57H,4,6-16H2,1-3H3,(H,60,63)(H,61,62)
• InChIKey: STRYICPBTRYDLV-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 161.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.03
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304465) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cncc(C5CCN(CCCOc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cncc(C%10=CCNCC%10)n9)cc78)c6F)CC5)n4)cc23)c1F.

What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is STRYICPBTRYDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F4N10O4/c1-67-43-19-44(68-2)48(54)37(47(43)53)15-31-21-60-51-35(31)18-34(24-63-51)42-28-59-26-40(65-42)30-7-12-66(13-8-30)11-4-14-70-46-20-45(69-3)49(55)38(50(46)56)16-32-22-61-52-36(32)17-33(23-62-52)41-27-58-25-39(64-41)29-5-9-57-10-6-29/h5,17-28,30,57H,4,6-16H2,1-3H3,(H,60,63)(H,61,62).

What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 955.03 g/mol, XLogP of 9.14, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-[1-[3-[2,4-difluoro-5-methoxy-3-[[5-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).