6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C29H26F3N3O4S — CID 68884236

IUPAC6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(CCc2cccnc2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N3O4S/c1-19-22(11-8-20-5-4-14-33-17-20)15-26(27(36)34-18-21-9-12-25(13-10-21)40(2,38)39)28(37)35(19)24-7-3-6-23(16-24)29(30,31)32/h3-7,9-10,12-17H,8,11,18H2,1-2H3,(H,34,36)
InChIKeyLYHCGLYFSKRSBW-UHFFFAOYSA-N
MW569.61 g/mol
LogP4.68
Rot. Bonds8

About 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 68884236) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID68884236
Molecular FormulaC29H26F3N3O4S
Molecular Weight569.61 g/mol
Exact Mass569.16
IUPAC Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(CCc2cccnc2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N3O4S/c1-19-22(11-8-20-5-4-14-33-17-20)15-26(27(36)34-18-21-9-12-25(13-10-21)40(2,38)39)28(37)35(19)24-7-3-6-23(16-24)29(30,31)32/h3-7,9-10,12-17H,8,11,18H2,1-2H3,(H,34,36)
InChIKeyLYHCGLYFSKRSBW-UHFFFAOYSA-N
XLogP4.68
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 68884236) is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(CCc2cccnc2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is LYHCGLYFSKRSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c1-19-22(11-8-20-5-4-14-33-17-20)15-26(27(36)34-18-21-9-12-25(13-10-21)40(2,38)39)28(37)35(19)24-7-3-6-23(16-24)29(30,31)32/h3-7,9-10,12-17H,8,11,18H2,1-2H3,(H,34,36).
What are the key properties of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 68884236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).