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

C26H26F3N3O4S — CID 68880473

IUPAC5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(CNC2CC2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O4S/c1-16-18(15-30-20-8-9-20)12-23(24(33)31-14-17-6-10-22(11-7-17)37(2,35)36)25(34)32(16)21-5-3-4-19(13-21)26(27,28)29/h3-7,10-13,20,30H,8-9,14-15H2,1-2H3,(H,31,33)
InChIKeyHGVLIJNFLOIIQT-UHFFFAOYSA-N
MW533.57 g/mol
LogP3.75
Rot. Bonds8

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

5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 68880473) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID68880473
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(CNC2CC2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O4S/c1-16-18(15-30-20-8-9-20)12-23(24(33)31-14-17-6-10-22(11-7-17)37(2,35)36)25(34)32(16)21-5-3-4-19(13-21)26(27,28)29/h3-7,10-13,20,30H,8-9,14-15H2,1-2H3,(H,31,33)
InChIKeyHGVLIJNFLOIIQT-UHFFFAOYSA-N
XLogP3.75
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 68881433
2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid
CID 11847627
2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68882213
5-cyano-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725168
5-(2-bromopropanoyl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 86614782
5-(1-methoxyethyl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 68880601
3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68880505
4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid
CID 11851563
5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725393
3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate
CID 86610950
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-5-(1,3-oxazol-4-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725295
N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 174498106

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 68880473) is 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(CNC2CC2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is HGVLIJNFLOIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c1-16-18(15-30-20-8-9-20)12-23(24(33)31-14-17-6-10-22(11-7-17)37(2,35)36)25(34)32(16)21-5-3-4-19(13-21)26(27,28)29/h3-7,10-13,20,30H,8-9,14-15H2,1-2H3,(H,31,33).
What are the key properties of 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 68880473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).