3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide

C51H40ClF4N7O7 — CID 163600794

About 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide

3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide (PubChem CID 163600794) has the molecular formula C51H40ClF4N7O7 and a molecular weight of 974.37 g/mol. Its IUPAC name is 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide
• PubChem CID: 163600794
• Molecular Formula: C51H40ClF4N7O7
• Molecular Weight: 974.37 g/mol
• Exact Mass: 973.26
• IUPAC Name: 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(NC(=O)CCOc5ccc(CN6Cc7nc(-c8c(F)cccc8F)cc(Cl)c7C6=O)c(OC)c5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C51H40ClF4N7O7/c1-67-30-13-10-27(42(18-30)68-2)24-63-26-41-49(51(63)66)39(21-38(60-41)48-35(55)8-5-9-36(48)56)61-44-15-12-29(22-57-44)58-45(64)16-17-70-31-14-11-28(43(19-31)69-3)23-62-25-40-46(50(62)65)32(52)20-37(59-40)47-33(53)6-4-7-34(47)54/h4-15,18-22H,16-17,23-26H2,1-3H3,(H,58,64)(H,57,60,61)
• InChIKey: GXLOVGKKHNYLKF-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.37
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide?

The IUPAC name of 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide (CID 163600794) is 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide.

What is the SMILES notation for 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide?

The canonical SMILES for 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(NC(=O)CCOc5ccc(CN6Cc7nc(-c8c(F)cccc8F)cc(Cl)c7C6=O)c(OC)c5)cn4)c3C2=O)c(OC)c1.

What is the InChIKey of 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide?

The InChIKey is GXLOVGKKHNYLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40ClF4N7O7/c1-67-30-13-10-27(42(18-30)68-2)24-63-26-41-49(51(63)66)39(21-38(60-41)48-35(55)8-5-9-36(48)56)61-44-15-12-29(22-57-44)58-45(64)16-17-70-31-14-11-28(43(19-31)69-3)23-62-25-40-46(50(62)65)32(52)20-37(59-40)47-33(53)6-4-7-34(47)54/h4-15,18-22H,16-17,23-26H2,1-3H3,(H,58,64)(H,57,60,61).

What are the key properties of 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide?

3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide has a molecular weight of 974.37 g/mol, XLogP of 9.90, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-3-methoxyphenoxy]-N-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanamide is sourced from PubChem (CID 163600794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).