chempirical

Ledipasvir (acetone)

C52H60F2N8O7CAS 1441674-54-9947.10 g/mol

Open in Covalent MOL file
ONNNHFFNNHNONHOOHNOOO
Alkyl halideAmideCarbamateKetone

Properties

Molecular formula
C52H60F2N8O7
Molar mass
947.10 g/mol
Exact mass
946.4553 Da
logP
9.20Crippen estimate
Polar surface area
191.7 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
10
Stereocentres
S, S, S, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1441674-54-9
SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.CC(=O)C
InChIKey
FJPWYOHJVGOKNZ-NDANSHMASA-N
InChI
InChI=1S/C49H54F2N8O6.C3H6O/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6;1-3(2)4/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63);1-2H3/t29-,30+,38-,39-,40-,41-;/m0./s1

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Names and synonyms

1 names
  • Ledipasvir acetone

Work with Ledipasvir (acetone)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ledipasvir1256388-51-873 % similar 1,1-Dimethylethyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate1256387-74-234 % similar Daclatasvir dihydrochloride1009119-65-631 % similar Daclatasvir1009119-64-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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