N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane

C23H31FN4O4S — CID 157122273

IUPACN-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane
SMILESC.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC#N
InChIInChI=1S/C22H27FN4O4S.CH4/c1-14(2)20-19(10-9-17(28)13-18(29)11-12-24)21(15-5-7-16(23)8-6-15)26-22(25-20)27(3)32(4,30)31;/h5-10,14,17-18,28-29H,11,13H2,1-4H3;1H4/b10-9+;/t17-,18+;/m1./s1
InChIKeyAICLWHHTJVKDNZ-QPCWZAMZSA-N
MW478.59 g/mol
LogP3.48
Rot. Bonds9

About N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane

N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane (PubChem CID 157122273) has the molecular formula C23H31FN4O4S and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane.

Molecular Properties

Compound NameN-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane
PubChem CID157122273
Molecular FormulaC23H31FN4O4S
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC NameN-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane
SMILESC.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC#N
InChIInChI=1S/C22H27FN4O4S.CH4/c1-14(2)20-19(10-9-17(28)13-18(29)11-12-24)21(15-5-7-16(23)8-6-15)26-22(25-20)27(3)32(4,30)31;/h5-10,14,17-18,28-29H,11,13H2,1-4H3;1H4/b10-9+;/t17-,18+;/m1./s1
InChIKeyAICLWHHTJVKDNZ-QPCWZAMZSA-N
XLogP3.48
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(E,3S,5S)-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;tungsten
CID 58813326
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
CID 24783646
CID 24783646
N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 174214836
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
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
zinc bis((E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 164886571
N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 59823181
cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 11763421
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
N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 174214929
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 N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane?
The IUPAC name of N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane (CID 157122273) is N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane.
What is the SMILES notation for N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane?
The canonical SMILES for N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane is C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC#N.
What is the InChIKey of N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane?
The InChIKey is AICLWHHTJVKDNZ-QPCWZAMZSA-N. The full InChI is InChI=1S/C22H27FN4O4S.CH4/c1-14(2)20-19(10-9-17(28)13-18(29)11-12-24)21(15-5-7-16(23)8-6-15)26-22(25-20)27(3)32(4,30)31;/h5-10,14,17-18,28-29H,11,13H2,1-4H3;1H4/b10-9+;/t17-,18+;/m1./s1.
What are the key properties of N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane?
N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane has a molecular weight of 478.59 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane is sourced from PubChem (CID 157122273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).