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

C22H27FN4O4S — CID 11754089

IUPACN-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(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/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/b10-9+/t17-,18+/m1/s1
InChIKeyKNSVDPDLIQBYAC-UIVAWZFMSA-N
MW462.55 g/mol
LogP2.84
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

N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 11754089) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 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.

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
PubChem CID11754089
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC NameN-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(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/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/b10-9+/t17-,18+/m1/s1
InChIKeyKNSVDPDLIQBYAC-UIVAWZFMSA-N
XLogP2.84
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.84
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 with MolForge

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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?
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 (CID 11754089) is N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
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?
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 is 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?
The InChIKey is KNSVDPDLIQBYAC-UIVAWZFMSA-N. The full InChI is InChI=1S/C22H27FN4O4S/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/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?
N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 462.55 g/mol, XLogP of 2.84, 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 is sourced from PubChem (CID 11754089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).