sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate

C25H31FNNaO5 — CID 45038876

IUPACsodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H32FNO5.Na/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4;/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32);/q;+1/p-1/b10-9+;/t18-,19-;/m1./s1
InChIKeyDOMAMNIIAOIPRD-OSWQSNKQSA-M
MW467.51 g/mol
LogP-0.10
Rot. Bonds10

About sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 45038876) has the molecular formula C25H31FNNaO5 and a molecular weight of 467.51 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
PubChem CID45038876
Molecular FormulaC25H31FNNaO5
Molecular Weight467.51 g/mol
Exact Mass467.21
IUPAC Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H32FNO5.Na/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4;/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32);/q;+1/p-1/b10-9+;/t18-,19-;/m1./s1
InChIKeyDOMAMNIIAOIPRD-OSWQSNKQSA-M
XLogP-0.10
TPSA113.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 23697822
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)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one
CID 71020993
sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 73345273
(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 149125152
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 123422616
(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91934595
sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 23684885
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-1-methyl-2,2-dioxo-7-propan-2-yl-3,4-dihydropyrido[2,3-c]thiazin-6-yl]-3,5-dihydroxyhept-6-enoate
CID 23667950
sodium (E)-7-[5-(4-fluorophenyl)-1-methyl-2-oxo-7-propan-2-yl-4H-pyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoate
CID 23663593
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 23677759
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 71752112

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of 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) is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is DOMAMNIIAOIPRD-OSWQSNKQSA-M. The full InChI is InChI=1S/C25H32FNO5.Na/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4;/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32);/q;+1/p-1/b10-9+;/t18-,19-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 467.51 g/mol, XLogP of -0.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 45038876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).