tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate

C58H52ClF4N7O8 — CID 145146701

About tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 145146701) has the molecular formula C58H52ClF4N7O8 and a molecular weight of 1086.54 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 145146701
• Molecular Formula: C58H52ClF4N7O8
• Molecular Weight: 1086.54 g/mol
• Exact Mass: 1085.35
• IUPAC Name: tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)N(C(=O)OC(C)(C)C)CC5(C)CCOc4ccc(CN5Cc6nc(-c7c(F)cccc7F)cc(Cl)c6C5=O)c(OC)c4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C58H52ClF4N7O8/c1-57(2,3)78-56(73)70-30-58(4,20-21-77-34-17-15-32(47(23-34)76-7)26-68-28-44-49(54(68)71)36(59)24-41(64-44)50-37(60)10-8-11-38(50)61)35-18-19-48(67-53(35)70)66-43-25-42(51-39(62)12-9-13-40(51)63)65-45-29-69(55(72)52(43)45)27-31-14-16-33(74-5)22-46(31)75-6/h8-19,22-25H,20-21,26-30H2,1-7H3,(H,65,66,67)
• InChIKey: SYZDXRYKYLARLO-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 157.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.54
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate (CID 145146701) is tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)N(C(=O)OC(C)(C)C)CC5(C)CCOc4ccc(CN5Cc6nc(-c7c(F)cccc7F)cc(Cl)c6C5=O)c(OC)c4)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is SYZDXRYKYLARLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52ClF4N7O8/c1-57(2,3)78-56(73)70-30-58(4,20-21-77-34-17-15-32(47(23-34)76-7)26-68-28-44-49(54(68)71)36(59)24-41(64-44)50-37(60)10-8-11-38(50)61)35-18-19-48(67-53(35)70)66-43-25-42(51-39(62)12-9-13-40(51)63)65-45-29-69(55(72)52(43)45)27-31-14-16-33(74-5)22-46(31)75-6/h8-19,22-25H,20-21,26-30H2,1-7H3,(H,65,66,67).

What are the key properties of tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 1086.54 g/mol, XLogP of 11.98, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]ethyl]-6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-methyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 145146701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).