(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide

C26H35FN2O5 — CID 149125152

IUPAC(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
SMILESCOCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)C[C@@H](O)CC(=O)NO)c1-c1ccc(F)cc1
InChIInChI=1S/C26H35FN2O5/c1-15(2)25-21(11-10-19(30)12-20(31)13-23(32)29-33)24(17-6-8-18(27)9-7-17)22(14-34-5)26(28-25)16(3)4/h6-11,15-16,19-20,30-31,33H,12-14H2,1-5H3,(H,29,32)/b11-10+/t19?,20-/m1/s1
InChIKeyRATJSJRYBKIYAO-FQUJLXTPSA-N
MW474.57 g/mol
LogP4.30
Rot. Bonds11

About (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide

(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide (PubChem CID 149125152) has the molecular formula C26H35FN2O5 and a molecular weight of 474.57 g/mol. Its IUPAC name is (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide.

Molecular Properties

Compound Name(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
PubChem CID149125152
Molecular FormulaC26H35FN2O5
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
SMILESCOCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)C[C@@H](O)CC(=O)NO)c1-c1ccc(F)cc1
InChIInChI=1S/C26H35FN2O5/c1-15(2)25-21(11-10-19(30)12-20(31)13-23(32)29-33)24(17-6-8-18(27)9-7-17)22(14-34-5)26(28-25)16(3)4/h6-11,15-16,19-20,30-31,33H,12-14H2,1-5H3,(H,29,32)/b11-10+/t19?,20-/m1/s1
InChIKeyRATJSJRYBKIYAO-FQUJLXTPSA-N
XLogP4.30
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 123422616
(E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one
CID 71020993
sodium;(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995980
(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
CID 135514466
methyl 7-[2-cyclopropyl-4-(4-fluorophenyl)-5-(methoxymethyl)-6-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 174275815
[4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 11479022
[3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 11433569
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 45038876
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
[3-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 11330961
7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol
CID 67807101
6-[[5-(6-carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78069844

Frequently Asked Questions

What is the IUPAC name of (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide?
The IUPAC name of (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide (CID 149125152) is (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide.
What is the SMILES notation for (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide?
The canonical SMILES for (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide is COCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)C[C@@H](O)CC(=O)NO)c1-c1ccc(F)cc1.
What is the InChIKey of (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide?
The InChIKey is RATJSJRYBKIYAO-FQUJLXTPSA-N. The full InChI is InChI=1S/C26H35FN2O5/c1-15(2)25-21(11-10-19(30)12-20(31)13-23(32)29-33)24(17-6-8-18(27)9-7-17)22(14-34-5)26(28-25)16(3)4/h6-11,15-16,19-20,30-31,33H,12-14H2,1-5H3,(H,29,32)/b11-10+/t19?,20-/m1/s1.
What are the key properties of (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide?
(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide has a molecular weight of 474.57 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide is sourced from PubChem (CID 149125152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).