Pitavastatin

C₂₅H₂₄FNO₄CAS 147511-69-1421.47 g/mol

Open in Covalent MOL file

Alcohol Alkene Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 8
Stereocentres: R, Sin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers
H362 May cause harm to breast-fed children100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P280, P318, P405, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Pitavastatin calcium147526-32-7Salt

Similar compounds

Pitavastatin ethyl ester167073-19-075 % similar Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate172336-32-275 % similar tert-Buthyl pitavastatin586966-54-374 % similar Pitavastatin lactone141750-63-269 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook