N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C25H34FN3O5S — CID 58890795

IUPACN-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)C(=O)CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C25H34FN3O5S/c1-15(2)22(32)14-20(31)13-19(30)11-12-21-23(16(3)4)27-25(29(5)35(6,33)34)28-24(21)17-7-9-18(26)10-8-17/h7-12,15-16,19-20,30-31H,13-14H2,1-6H3/b12-11+
InChIKeyZSRSRIJTHLIEFM-VAWYXSNFSA-N
MW507.63 g/mol
LogP3.54
Rot. Bonds11

About N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 58890795) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID58890795
Molecular FormulaC25H34FN3O5S
Molecular Weight507.63 g/mol
Exact Mass507.22
IUPAC NameN-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)C(=O)CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C25H34FN3O5S/c1-15(2)22(32)14-20(31)13-19(30)11-12-21-23(16(3)4)27-25(29(5)35(6,33)34)28-24(21)17-7-9-18(26)10-8-17/h7-12,15-16,19-20,30-31H,13-14H2,1-6H3/b12-11+
InChIKeyZSRSRIJTHLIEFM-VAWYXSNFSA-N
XLogP3.54
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 24783646
CID 24783646
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 71752112
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
zinc bis((E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 164886571
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 (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303
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
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 25178887
(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
tert-butyl (Z,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 98048217
N-[5-[(E,3S,5S)-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;tungsten
CID 58813326
(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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of 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) is N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)C(=O)CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is ZSRSRIJTHLIEFM-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-15(2)22(32)14-20(31)13-19(30)11-12-21-23(16(3)4)27-25(29(5)35(6,33)34)28-24(21)17-7-9-18(26)10-8-17/h7-12,15-16,19-20,30-31H,13-14H2,1-6H3/b12-11+.
What are the key properties of N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 507.63 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58890795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).