(E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate

C25H31FNO4- — CID 56947044

IUPAC(E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/C(O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C25H32FNO4/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31)/p-1/b11-10+/t18?,19-/m1/s1
InChIKeySRKGZXIJDGWVAI-GVAVTCRGSA-M
MW428.52 g/mol
LogP3.57
Rot. Bonds8

About (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate

(E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 56947044) has the molecular formula C25H31FNO4- and a molecular weight of 428.52 g/mol. Its IUPAC name is (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name(E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
PubChem CID56947044
Molecular FormulaC25H31FNO4-
Molecular Weight428.52 g/mol
Exact Mass428.22
IUPAC Name(E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/C(O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C25H32FNO4/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31)/p-1/b11-10+/t18?,19-/m1/s1
InChIKeySRKGZXIJDGWVAI-GVAVTCRGSA-M
XLogP3.57
TPSA93.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Cerivastatin
CID 446156
Pitavastatin
CID 5282452
Cerivastatin Sodium
CID 23663992
Glenvastatin
CID 5281970
6-{2-[4-(4-Fluoro-phenyl)-2-isopropyl-6-phenyl-pyridin-3-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44370459
(4R)-6-{2-[2-ethyl-4-(4-fluorophenyl)-6-phenylpyridin-3-yl]ethyl}-4-hydroxyoxan-2-one
CID 44370460
(E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14460209
(3R,5S,6E)-7-[2,3-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 44392476
(4R)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-(propan-2-yl)pyridin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 44370417
(3R,5S,6E)-7-[4-(4-fluorophenyl)-1-phenyl-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 44374901
(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 56947026
(3R,5S,6E)-7-[4-(4-fluorophenyl)-1,2-bis(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 56947035

Frequently Asked Questions

What is the IUPAC name of (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (CID 56947044) is (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/C(O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is SRKGZXIJDGWVAI-GVAVTCRGSA-M. The full InChI is InChI=1S/C25H32FNO4/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31)/p-1/b11-10+/t18?,19-/m1/s1.
What are the key properties of (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
(E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 428.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 56947044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).