(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid

C22H28FN3O6S — CID 122444882

IUPAC(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(NCS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CC[C@H](O)C(O)C(=O)O
InChIInChI=1S/C22H28FN3O6S/c1-13(2)18-16(6-4-5-7-17(27)20(28)21(29)30)19(14-8-10-15(23)11-9-14)26-22(25-18)24-12-33(3,31)32/h4,6,8-11,13,17,20,27-28H,5,7,12H2,1-3H3,(H,29,30)(H,24,25,26)/b6-4+/t17-,20?/m0/s1
InChIKeyQKIHPCQQKJLYAI-JZHOYKIQSA-N
MW481.55 g/mol
LogP2.42
Rot. Bonds11

About (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid

(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid (PubChem CID 122444882) has the molecular formula C22H28FN3O6S and a molecular weight of 481.55 g/mol. Its IUPAC name is (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid
PubChem CID122444882
Molecular FormulaC22H28FN3O6S
Molecular Weight481.55 g/mol
Exact Mass481.17
IUPAC Name(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(NCS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CC[C@H](O)C(O)C(=O)O
InChIInChI=1S/C22H28FN3O6S/c1-13(2)18-16(6-4-5-7-17(27)20(28)21(29)30)19(14-8-10-15(23)11-9-14)26-22(25-18)24-12-33(3,31)32/h4,6,8-11,13,17,20,27-28H,5,7,12H2,1-3H3,(H,29,30)(H,24,25,26)/b6-4+/t17-,20?/m0/s1
InChIKeyQKIHPCQQKJLYAI-JZHOYKIQSA-N
XLogP2.42
TPSA149.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid (CID 122444882) is (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid is CC(C)c1nc(NCS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CC[C@H](O)C(O)C(=O)O.
What is the InChIKey of (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid?
The InChIKey is QKIHPCQQKJLYAI-JZHOYKIQSA-N. The full InChI is InChI=1S/C22H28FN3O6S/c1-13(2)18-16(6-4-5-7-17(27)20(28)21(29)30)19(14-8-10-15(23)11-9-14)26-22(25-18)24-12-33(3,31)32/h4,6,8-11,13,17,20,27-28H,5,7,12H2,1-3H3,(H,29,30)(H,24,25,26)/b6-4+/t17-,20?/m0/s1.
What are the key properties of (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid?
(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid has a molecular weight of 481.55 g/mol, XLogP of 2.42, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 122444882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).