(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C21H26FN3O6S — CID 45038891

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES[2H]C([2H])([2H])C(c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m1/s1/i1D3,2D3
InChIKeyDJUKMHIJCDJSIJ-QZOLWRBTSA-N
MW473.56 g/mol
LogP2.38
Rot. Bonds12

About (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 45038891) has the molecular formula C21H26FN3O6S and a molecular weight of 473.56 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID45038891
Molecular FormulaC21H26FN3O6S
Molecular Weight473.56 g/mol
Exact Mass473.19
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES[2H]C([2H])([2H])C(c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m1/s1/i1D3,2D3
InChIKeyDJUKMHIJCDJSIJ-QZOLWRBTSA-N
XLogP2.38
TPSA149.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 139024945
(E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 59712151
(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
(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
CID 24783646
CID 24783646
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
(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
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
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
ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 91546600
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91422552
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

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 45038891) is (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is [2H]C([2H])([2H])C(c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)C([2H])([2H])[2H].
What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is DJUKMHIJCDJSIJ-QZOLWRBTSA-N. The full InChI is InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m1/s1/i1D3,2D3.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 473.56 g/mol, XLogP of 2.38, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 45038891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).