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Pibrentasvir Impurity 2

CAT: 1596-AR-P31537-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P31537-01Size:10 Units
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CAS Number
1890114-11-0
Molecular Formula
C53H59F5N8O4
Molecular Weight
967.10
API Name
Pibrentasvir

Chemical Information

1-Pyrrolidinecarboxylic acid, 2,2'-(((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)-1-piperidinyl)phenyl)-2,5-pyrrolidinediyl)bis(6-fluoro-1H-benzimidazole-5,2-diyl))bis-, 1,1'-bis(1,1-dimethylethyl) ester, (2S,2'S)-
CAS Number1890114-11-0
PubChem CID145709964
IUPAC Nametert-butyl (2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
Molecular FormulaC53H59F5N8O4
Molecular Weight967.1
XLogP10.1
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count70
Formal Charge0
Complexity1710
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C(=C3)F)[C@H]4CC[C@@H](N4C5=CC(=C(C(=C5)F)N6CCC(CC6)C7=CC=C(C=C7)F)F)C8=CC9=C(C=C8F)N=C(N9)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChI
InChI=1S/C53H59F5N8O4/c1-52(2,3)69-50(67)64-19-7-9-45(64)48-59-39-25-33(35(55)27-41(39)61-48)43-15-16-44(34-26-40-42(28-36(34)56)62-49(60-40)46-10-8-20-65(46)51(68)70-53(4,5)6)66(43)32-23-37(57)47(38(58)24-32)63-21-17-30(18-22-63)29-11-13-31(54)14-12-29/h11-14,23-28,30,43-46H,7-10,15-22H2,1-6H3,(H,59,61)(H,60,62)/t43-,44-,45+,46+/m1/s1
InChIKey
XPFFHMRTDUQKDT-NLBJKKAISA-N
Chemical Structure
2D Structure
2D structure of 1-Pyrrolidinecarboxylic acid, 2,2'-(((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)-1-piperidinyl)phenyl)-2,5-pyrrolidinediyl)bis(6-fluoro-1H-benzimidazole-5,2-diyl))bis-, 1,1'-bis(1,1-dimethylethyl) ester, (2S,2'S)-
CAS: 1890114-11-0
CID: 145709964
Formula: C53H59F5N8O4
MW: 967.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight967.1
XLogP310.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass966.45794320
Monoisotopic Mass966.45794320
Topological Polar Surface Area123 Ų
Heavy Atom Count70
Formal Charge0
Complexity1710
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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