N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C29H32F3N3O5S — CID 58036776

IUPACN-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCc1cc(F)c(OC2C[C@H](O)C[C@@H](/C=C/c3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)O2)c(F)c1
InChIInChI=1S/C29H32F3N3O5S/c1-16(2)26-22(27(18-6-8-19(30)9-7-18)34-29(33-26)35(4)41(5,37)38)11-10-21-14-20(36)15-25(39-21)40-28-23(31)12-17(3)13-24(28)32/h6-13,16,20-21,25,36H,14-15H2,1-5H3/b11-10+/t20-,21-,25?/m1/s1
InChIKeyXYYVRDGNDRVAFV-CUTOLOEXSA-N
MW591.65 g/mol
LogP5.35
Rot. Bonds8

About N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 58036776) has the molecular formula C29H32F3N3O5S and a molecular weight of 591.65 g/mol. Its IUPAC name is N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID58036776
Molecular FormulaC29H32F3N3O5S
Molecular Weight591.65 g/mol
Exact Mass591.20
IUPAC NameN-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCc1cc(F)c(OC2C[C@H](O)C[C@@H](/C=C/c3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)O2)c(F)c1
InChIInChI=1S/C29H32F3N3O5S/c1-16(2)26-22(27(18-6-8-19(30)9-7-18)34-29(33-26)35(4)41(5,37)38)11-10-21-14-20(36)15-25(39-21)40-28-23(31)12-17(3)13-24(28)32/h6-13,16,20-21,25,36H,14-15H2,1-5H3/b11-10+/t20-,21-,25?/m1/s1
InChIKeyXYYVRDGNDRVAFV-CUTOLOEXSA-N
XLogP5.35
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 58036776) is N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is Cc1cc(F)c(OC2C[C@H](O)C[C@@H](/C=C/c3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)O2)c(F)c1.
What is the InChIKey of N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is XYYVRDGNDRVAFV-CUTOLOEXSA-N. The full InChI is InChI=1S/C29H32F3N3O5S/c1-16(2)26-22(27(18-6-8-19(30)9-7-18)34-29(33-26)35(4)41(5,37)38)11-10-21-14-20(36)15-25(39-21)40-28-23(31)12-17(3)13-24(28)32/h6-13,16,20-21,25,36H,14-15H2,1-5H3/b11-10+/t20-,21-,25?/m1/s1.
What are the key properties of N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 591.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-[(2S,4R)-6-(2,6-difluoro-4-methylphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58036776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).