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

C22H28FN3O4S — CID 58589629

IUPAC(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CCCCC(=O)O
InChIInChI=1S/C22H28FN3O4S/c1-15(2)20-18(9-7-5-6-8-10-19(27)28)21(16-11-13-17(23)14-12-16)25-22(24-20)26(3)31(4,29)30/h7,9,11-15H,5-6,8,10H2,1-4H3,(H,27,28)/b9-7+
InChIKeyKGFLXKRPVXWBEE-VQHVLOKHSA-N
MW449.55 g/mol
LogP4.46
Rot. Bonds10

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

(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid (PubChem CID 58589629) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
PubChem CID58589629
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CCCCC(=O)O
InChIInChI=1S/C22H28FN3O4S/c1-15(2)20-18(9-7-5-6-8-10-19(27)28)21(16-11-13-17(23)14-12-16)25-22(24-20)26(3)31(4,29)30/h7,9,11-15H,5-6,8,10H2,1-4H3,(H,27,28)/b9-7+
InChIKeyKGFLXKRPVXWBEE-VQHVLOKHSA-N
XLogP4.46
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid
CID 74057344
N-[4-(4-fluorophenyl)-5-[(E)-5-methyl-3-oxohex-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 173484722
N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 59823181
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
(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
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
methyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 68545130
ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 86621232
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
(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
(3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 66879591

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid?
The IUPAC name of (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid (CID 58589629) is (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid?
The canonical SMILES for (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/CCCCC(=O)O.
What is the InChIKey of (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid?
The InChIKey is KGFLXKRPVXWBEE-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-15(2)20-18(9-7-5-6-8-10-19(27)28)21(16-11-13-17(23)14-12-16)25-22(24-20)26(3)31(4,29)30/h7,9,11-15H,5-6,8,10H2,1-4H3,(H,27,28)/b9-7+.
What are the key properties of (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid?
(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid is sourced from PubChem (CID 58589629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).