N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

C26H26F5N3O6S — CID 139313441

IUPACN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCOC/C=C/c1ccc([C@]2(C(F)(F)F)CC(c3ccc(OC(F)F)cn3)=C(CNC(=O)CS(C)(=O)=O)C(=O)N2)cc1
InChIInChI=1S/C26H26F5N3O6S/c1-39-11-3-4-16-5-7-17(8-6-16)25(26(29,30)31)12-19(21-10-9-18(13-32-21)40-24(27)28)20(23(36)34-25)14-33-22(35)15-41(2,37)38/h3-10,13,24H,11-12,14-15H2,1-2H3,(H,33,35)(H,34,36)/b4-3+/t25-/m0/s1
InChIKeyMLGLLSBSGBLIJI-MQRYDUTKSA-N
MW603.57 g/mol
LogP3.23
Rot. Bonds11

About N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (PubChem CID 139313441) has the molecular formula C26H26F5N3O6S and a molecular weight of 603.57 g/mol. Its IUPAC name is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
PubChem CID139313441
Molecular FormulaC26H26F5N3O6S
Molecular Weight603.57 g/mol
Exact Mass603.15
IUPAC NameN-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCOC/C=C/c1ccc([C@]2(C(F)(F)F)CC(c3ccc(OC(F)F)cn3)=C(CNC(=O)CS(C)(=O)=O)C(=O)N2)cc1
InChIInChI=1S/C26H26F5N3O6S/c1-39-11-3-4-16-5-7-17(8-6-16)25(26(29,30)31)12-19(21-10-9-18(13-32-21)40-24(27)28)20(23(36)34-25)14-33-22(35)15-41(2,37)38/h3-10,13,24H,11-12,14-15H2,1-2H3,(H,33,35)(H,34,36)/b4-3+/t25-/m0/s1
InChIKeyMLGLLSBSGBLIJI-MQRYDUTKSA-N
XLogP3.23
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (CID 139313441) is N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is COC/C=C/c1ccc([C@]2(C(F)(F)F)CC(c3ccc(OC(F)F)cn3)=C(CNC(=O)CS(C)(=O)=O)C(=O)N2)cc1.
What is the InChIKey of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The InChIKey is MLGLLSBSGBLIJI-MQRYDUTKSA-N. The full InChI is InChI=1S/C26H26F5N3O6S/c1-39-11-3-4-16-5-7-17(8-6-16)25(26(29,30)31)12-19(21-10-9-18(13-32-21)40-24(27)28)20(23(36)34-25)14-33-22(35)15-41(2,37)38/h3-10,13,24H,11-12,14-15H2,1-2H3,(H,33,35)(H,34,36)/b4-3+/t25-/m0/s1.
What are the key properties of N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide has a molecular weight of 603.57 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[5-(difluoromethoxy)-2-pyridinyl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139313441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).