3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C51H50F4N10O4 — CID 146304461

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304461) has the molecular formula C51H50F4N10O4 and a molecular weight of 943.02 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 146304461
• Molecular Formula: C51H50F4N10O4
• Molecular Weight: 943.02 g/mol
• Exact Mass: 942.40
• IUPAC Name: 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cc(Oc5cc(OC)c(F)c(Cc6c[nH]c7ncc(-c8ccc(N9CCN(C)CC9)nc8)cc67)c5F)nc(N5CCN(C)CC5)c4)cc23)c1F
• InChI: InChI=1S/C51H50F4N10O4/c1-62-8-12-64(13-9-62)43-7-6-29(24-56-43)31-16-35-34(28-59-50(35)57-25-31)19-38-48(54)41(68-5)23-42(49(38)55)69-45-21-30(20-44(61-45)65-14-10-63(2)11-15-65)32-17-36-33(27-60-51(36)58-26-32)18-37-46(52)39(66-3)22-40(67-4)47(37)53/h6-7,16-17,20-28H,8-15,18-19H2,1-5H3,(H,57,59)(H,58,60)
• InChIKey: KJLPXTBHTKDWOX-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.02
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 146304461) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cc(Oc5cc(OC)c(F)c(Cc6c[nH]c7ncc(-c8ccc(N9CCN(C)CC9)nc8)cc67)c5F)nc(N5CCN(C)CC5)c4)cc23)c1F.

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

The InChIKey is KJLPXTBHTKDWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50F4N10O4/c1-62-8-12-64(13-9-62)43-7-6-29(24-56-43)31-16-35-34(28-59-50(35)57-25-31)19-38-48(54)41(68-5)23-42(49(38)55)69-45-21-30(20-44(61-45)65-14-10-63(2)11-15-65)32-17-36-33(27-60-51(36)58-26-32)18-37-46(52)39(66-3)22-40(67-4)47(37)53/h6-7,16-17,20-28H,8-15,18-19H2,1-5H3,(H,57,59)(H,58,60).

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 943.02 g/mol, XLogP of 8.62, 13 rotatable bonds, 2 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-[2-[2,4-difluoro-5-methoxy-3-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).