2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide

C52H43F6N13O4 — CID 174195722

IUPAC2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide
SMILESC[C@@H](CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4Cc3ncc(-c4ccc(-n5c(=O)n(CC(=O)N6CCC[C@H]6C(F)(F)F)c6cccnc65)cc4)c4cnn(C)c34)cc2)c2ccccc21
InChIInChI=1S/C52H43F6N13O4/c1-30(21-51(53,54)55)64-45(72)28-67-40-7-3-4-8-41(40)70(49(67)74)33-15-11-31(12-16-33)35-22-59-26-43-37(35)24-63-69(43)27-39-47-38(25-62-65(47)2)36(23-61-39)32-13-17-34(18-14-32)71-48-42(9-5-19-60-48)68(50(71)75)29-46(73)66-20-6-10-44(66)52(56,57)58/h3-5,7-9,11-19,22-26,30,44H,6,10,20-21,27-29H2,1-2H3,(H,64,72)/t30-,44-/m0/s1
InChIKeyFXGHYMDEWFOCHB-PDWOKFFSSA-N
MW1027.99 g/mol
LogP7.71
Rot. Bonds12

About 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide

2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide (PubChem CID 174195722) has the molecular formula C52H43F6N13O4 and a molecular weight of 1027.99 g/mol. Its IUPAC name is 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide
PubChem CID174195722
Molecular FormulaC52H43F6N13O4
Molecular Weight1027.99 g/mol
Exact Mass1027.35
IUPAC Name2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide
SMILESC[C@@H](CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4Cc3ncc(-c4ccc(-n5c(=O)n(CC(=O)N6CCC[C@H]6C(F)(F)F)c6cccnc65)cc4)c4cnn(C)c34)cc2)c2ccccc21
InChIInChI=1S/C52H43F6N13O4/c1-30(21-51(53,54)55)64-45(72)28-67-40-7-3-4-8-41(40)70(49(67)74)33-15-11-31(12-16-33)35-22-59-26-43-37(35)24-63-69(43)27-39-47-38(25-62-65(47)2)36(23-61-39)32-13-17-34(18-14-32)71-48-42(9-5-19-60-48)68(50(71)75)29-46(73)66-20-6-10-44(66)52(56,57)58/h3-5,7-9,11-19,22-26,30,44H,6,10,20-21,27-29H2,1-2H3,(H,64,72)/t30-,44-/m0/s1
InChIKeyFXGHYMDEWFOCHB-PDWOKFFSSA-N
XLogP7.71
TPSA177.58 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.99
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide?
The IUPAC name of 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide (CID 174195722) is 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide.
What is the SMILES notation for 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide?
The canonical SMILES for 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide is C[C@@H](CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4Cc3ncc(-c4ccc(-n5c(=O)n(CC(=O)N6CCC[C@H]6C(F)(F)F)c6cccnc65)cc4)c4cnn(C)c34)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide?
The InChIKey is FXGHYMDEWFOCHB-PDWOKFFSSA-N. The full InChI is InChI=1S/C52H43F6N13O4/c1-30(21-51(53,54)55)64-45(72)28-67-40-7-3-4-8-41(40)70(49(67)74)33-15-11-31(12-16-33)35-22-59-26-43-37(35)24-63-69(43)27-39-47-38(25-62-65(47)2)36(23-61-39)32-13-17-34(18-14-32)71-48-42(9-5-19-60-48)68(50(71)75)29-46(73)66-20-6-10-44(66)52(56,57)58/h3-5,7-9,11-19,22-26,30,44H,6,10,20-21,27-29H2,1-2H3,(H,64,72)/t30-,44-/m0/s1.
What are the key properties of 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide?
2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide has a molecular weight of 1027.99 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-[[1-methyl-4-[4-[2-oxo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]imidazo[4,5-b]pyridin-3-yl]phenyl]pyrazolo[5,4-c]pyridin-7-yl]methyl]pyrazolo[5,4-c]pyridin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]acetamide is sourced from PubChem (CID 174195722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).