sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

C22H27FN3NaO6S — CID 139024946

IUPACsodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILES[2H]C([2H])([2H])C(c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])C([2H])([2H])[2H].[Na+]
InChIInChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m0./s1/i1D3,2D3;
InChIKeyRGEBGDYYHAFODH-YSGKMXPRSA-M
MW509.56 g/mol
LogP-1.93
Rot. Bonds12

About sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 139024946) has the molecular formula C22H27FN3NaO6S and a molecular weight of 509.56 g/mol. Its IUPAC name is sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID139024946
Molecular FormulaC22H27FN3NaO6S
Molecular Weight509.56 g/mol
Exact Mass509.19
IUPAC Namesodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILES[2H]C([2H])([2H])C(c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])C([2H])([2H])[2H].[Na+]
InChIInChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m0./s1/i1D3,2D3;
InChIKeyRGEBGDYYHAFODH-YSGKMXPRSA-M
XLogP-1.93
TPSA143.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Related Compounds

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
zinc bis((E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 164886571
cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 11763421
N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 58890795
CID 24783646
CID 24783646
calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 166177188
calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine
CID 173494527
acetic acid;(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 175366983
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl(trideuteriomethyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 25235015
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 25178887
tert-butyl (Z,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 98048217
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(trideuteriomethylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 25241190

Frequently Asked Questions

What is the IUPAC name of sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 139024946) is sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is [2H]C([2H])([2H])C(c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])C([2H])([2H])[2H].[Na+].
What is the InChIKey of sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is RGEBGDYYHAFODH-YSGKMXPRSA-M. The full InChI is InChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m0./s1/i1D3,2D3;.
What are the key properties of sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 509.56 g/mol, XLogP of -1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 139024946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).