(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane

C29H40FN3O4 — CID 143450704

IUPAC(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
SMILESCC.CC.CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C25H28FN3O4.2C2H6/c1-25(2,3)24-28-22(16-4-6-18(26)7-5-16)23(17-8-11-27-12-9-17)29(24)13-10-19(30)14-20(31)15-21(32)33;2*1-2/h4-13,19-20,30-31H,14-15H2,1-3H3,(H,32,33);2*1-2H3/b13-10+;;
InChIKeyFZNFVMVESCOKJO-JFXLULTRSA-N
MW513.65 g/mol
LogP6.16
Rot. Bonds8

About (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane

(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane (PubChem CID 143450704) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane.

Molecular Properties

Compound Name(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
PubChem CID143450704
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
SMILESCC.CC.CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C25H28FN3O4.2C2H6/c1-25(2,3)24-28-22(16-4-6-18(26)7-5-16)23(17-8-11-27-12-9-17)29(24)13-10-19(30)14-20(31)15-21(32)33;2*1-2/h4-13,19-20,30-31H,14-15H2,1-3H3,(H,32,33);2*1-2H3/b13-10+;;
InChIKeyFZNFVMVESCOKJO-JFXLULTRSA-N
XLogP6.16
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 73218575
(E)-7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14975618
(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57274137
7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 58782260
(E)-7-[4-[3-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942712
(3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68917829
7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
CID 162279331
(E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942717
(3R,5R)-7-[4-(3,5-dimethylphenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 14975548
methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14968168
2-[2-ethyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]acetic acid
CID 174281142
(3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91131372

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The IUPAC name of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane (CID 143450704) is (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane.
What is the SMILES notation for (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The canonical SMILES for (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane is CC.CC.CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1/C=C/C(O)CC(O)CC(=O)O.
What is the InChIKey of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The InChIKey is FZNFVMVESCOKJO-JFXLULTRSA-N. The full InChI is InChI=1S/C25H28FN3O4.2C2H6/c1-25(2,3)24-28-22(16-4-6-18(26)7-5-16)23(17-8-11-27-12-9-17)29(24)13-10-19(30)14-20(31)15-21(32)33;2*1-2/h4-13,19-20,30-31H,14-15H2,1-3H3,(H,32,33);2*1-2H3/b13-10+;;.
What are the key properties of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane has a molecular weight of 513.65 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane is sourced from PubChem (CID 143450704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).