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Pibrentasvir Impurity 1

CAT: 1596-AR-P31536-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P31536-01Size:10 Units
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CAS Number
1332357-14-8
Molecular Formula
C43H43F5N8
Molecular Weight
766.87
API Name
Pibrentasvir

Chemical Information

5,5'-[(2R,5R)-1-[3,5-Difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl-1H-benzimidazole]

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CAS Number1332357-14-8
PubChem CID66629958
IUPAC Name6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
Molecular FormulaC43H43F5N8
Molecular Weight766.8
XLogP7.4
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count56
Formal Charge0
Complexity1250
SMILES
C1C[C@H](NC1)C2=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]1CCCN1
InChI
InChI=1S/C43H43F5N8/c44-25-7-5-23(6-8-25)24-11-15-55(16-12-24)41-31(47)17-26(18-32(41)48)56-39(27-19-35-37(21-29(27)45)53-42(51-35)33-3-1-13-49-33)9-10-40(56)28-20-36-38(22-30(28)46)54-43(52-36)34-4-2-14-50-34/h5-8,17-22,24,33-34,39-40,49-50H,1-4,9-16H2,(H,51,53)(H,52,54)/t33-,34-,39+,40+/m0/s1
InChIKey
AHCXCFSRGIJIRM-HVQZGMPCSA-N
Chemical Structure
2D Structure
2D structure of 5,5'-[(2R,5R)-1-[3,5-Difluoro-4-[4-(4-fluorophenyl)-1-piperidinyl]phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl-1H-benzimidazole]
CAS: 1332357-14-8
CID: 66629958
Formula: C43H43F5N8
MW: 766.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight766.8
XLogP37.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass766.35308422
Monoisotopic Mass766.35308422
Topological Polar Surface Area87.9 Ų
Heavy Atom Count56
Formal Charge0
Complexity1250
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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