(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine

C34H41FN4O6S — CID 71476882

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine
SMILESCC(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[C@@H](N)c1cccc2ccccc12
InChIInChI=1S/C22H28FN3O6S.C12H13N/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;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);2-9H,13H2,1H3/b10-9+;/t16-,17-;9-/m11/s1
InChIKeyOSOKTSHQRBIVNA-WWPLASFQSA-N
MW652.79 g/mol
LogP5.26
Rot. Bonds11

About (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine (PubChem CID 71476882) has the molecular formula C34H41FN4O6S and a molecular weight of 652.79 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine
PubChem CID71476882
Molecular FormulaC34H41FN4O6S
Molecular Weight652.79 g/mol
Exact Mass652.27
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine
SMILESCC(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[C@@H](N)c1cccc2ccccc12
InChIInChI=1S/C22H28FN3O6S.C12H13N/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;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);2-9H,13H2,1H3/b10-9+;/t16-,17-;9-/m11/s1
InChIKeyOSOKTSHQRBIVNA-WWPLASFQSA-N
XLogP5.26
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine with MolForge

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Related Compounds

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
CID 24783646
CID 24783646
calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine
CID 173084502
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
calcium;copper;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride
CID 173079363
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine
CID 66632161
(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
N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)
CID 24762229
(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
(E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid
CID 143686581
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
ethyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine (CID 71476882) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine is CC(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[C@@H](N)c1cccc2ccccc12.
What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine?
The InChIKey is OSOKTSHQRBIVNA-WWPLASFQSA-N. The full InChI is InChI=1S/C22H28FN3O6S.C12H13N/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;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);2-9H,13H2,1H3/b10-9+;/t16-,17-;9-/m11/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine?
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine has a molecular weight of 652.79 g/mol, XLogP of 5.26, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 71476882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).