chempirical

Pitavastatin

C25H24FNO4CAS 147511-69-1421.47 g/mol

Open in Covalent MOL file
OHOHOHONF
AlcoholAlkeneAryl halideCarboxylic acid

Properties

Molecular formula
C25H24FNO4
Molar mass
421.47 g/mol
Exact mass
421.1689 Da
logP
4.52Crippen estimate
Polar surface area
90.7 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8
Stereocentres
R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
147511-69-1
SMILES
O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey
VGYFMXBACGZSIL-MCBHFWOFSA-N
InChI
InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, (3R,5S,6E)-
  • 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, [S-[R*,S*-(E)]]-
  • (3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoic acid
  • NK 104
  • (+)-(3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-6-heptenoic acid
  • (3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

Work with Pitavastatin

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

Pitavastatin calcium147526-32-777 % similar Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate172336-32-275 % similar Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate148901-69-362 % similar Cerivastatin145599-86-658 % similar Fluvastatin93957-54-157 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal148901-68-257 % similar 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxaldehyde121660-37-555 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenenitrile256431-72-854 % similar

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

Elsewhere

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