7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid

C22H28FN3O6S — CID 74057344

IUPAC7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CCCCC(O)(O)C(=O)O
InChIInChI=1S/C22H28FN3O6S/c1-14(2)18-17(8-6-5-7-13-22(29,30)20(27)28)19(15-9-11-16(23)12-10-15)25-21(24-18)26(3)33(4,31)32/h6,8-12,14,29-30H,5,7,13H2,1-4H3,(H,27,28)
InChIKeyIENQKDKRRBKXPK-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.75
Rot. Bonds10

About 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid

7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid (PubChem CID 74057344) has the molecular formula C22H28FN3O6S and a molecular weight of 481.55 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid
PubChem CID74057344
Molecular FormulaC22H28FN3O6S
Molecular Weight481.55 g/mol
Exact Mass481.17
IUPAC Name7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CCCCC(O)(O)C(=O)O
InChIInChI=1S/C22H28FN3O6S/c1-14(2)18-17(8-6-5-7-13-22(29,30)20(27)28)19(15-9-11-16(23)12-10-15)25-21(24-18)26(3)33(4,31)32/h6,8-12,14,29-30H,5,7,13H2,1-4H3,(H,27,28)
InChIKeyIENQKDKRRBKXPK-UHFFFAOYSA-N
XLogP2.75
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid?
The IUPAC name of 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid (CID 74057344) is 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid.
What is the SMILES notation for 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid?
The canonical SMILES for 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CCCCC(O)(O)C(=O)O.
What is the InChIKey of 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid?
The InChIKey is IENQKDKRRBKXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6S/c1-14(2)18-17(8-6-5-7-13-22(29,30)20(27)28)19(15-9-11-16(23)12-10-15)25-21(24-18)26(3)33(4,31)32/h6,8-12,14,29-30H,5,7,13H2,1-4H3,(H,27,28).
What are the key properties of 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid?
7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid has a molecular weight of 481.55 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 74057344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).