3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C53H41Cl2F5N8O6 — CID 139331861

About 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 139331861) has the molecular formula C53H41Cl2F5N8O6 and a molecular weight of 1051.86 g/mol. Its IUPAC name is 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 139331861
• Molecular Formula: C53H41Cl2F5N8O6
• Molecular Weight: 1051.86 g/mol
• Exact Mass: 1050.24
• IUPAC Name: 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OC(/C=C/C(=O)N4CC[C@@H](n5c(=O)n(-c6ccc(OCc7cccc(C(F)(F)F)c7)c(Cl)c6)c6cnccc65)C4)c4ccc(F)c(F)c4)c(Cl)c3)c3cnccc32)C1
• InChI: InChI=1S/C53H41Cl2F5N8O6/c1-2-49(69)63-20-16-36(28-63)67-42-14-18-62-27-45(42)66(52(67)72)35-8-11-48(39(55)25-35)74-46(32-6-9-40(56)41(57)23-32)12-13-50(70)64-21-17-37(29-64)68-43-15-19-61-26-44(43)65(51(68)71)34-7-10-47(38(54)24-34)73-30-31-4-3-5-33(22-31)53(58,59)60/h2-15,18-19,22-27,36-37,46H,1,16-17,20-21,28-30H2/b13-12+/t36-,37-,46?/m1/s1
• InChIKey: GHOZJODTGHKDHT-IZGOJOKBSA-N
• XLogP: 9.98
• TPSA: 138.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.86
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 139331861) is 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OC(/C=C/C(=O)N4CC[C@@H](n5c(=O)n(-c6ccc(OCc7cccc(C(F)(F)F)c7)c(Cl)c6)c6cnccc65)C4)c4ccc(F)c(F)c4)c(Cl)c3)c3cnccc32)C1.

What is the InChIKey of 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is GHOZJODTGHKDHT-IZGOJOKBSA-N. The full InChI is InChI=1S/C53H41Cl2F5N8O6/c1-2-49(69)63-20-16-36(28-63)67-42-14-18-62-27-45(42)66(52(67)72)35-8-11-48(39(55)25-35)74-46(32-6-9-40(56)41(57)23-32)12-13-50(70)64-21-17-37(29-64)68-43-15-19-61-26-44(43)65(51(68)71)34-7-10-47(38(54)24-34)73-30-31-4-3-5-33(22-31)53(58,59)60/h2-15,18-19,22-27,36-37,46H,1,16-17,20-21,28-30H2/b13-12+/t36-,37-,46?/m1/s1.

What are the key properties of 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 1051.86 g/mol, XLogP of 9.98, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 139331861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).