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

C27H28F3N3O4S — CID 68881433

IUPAC6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(CN2CCCC2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N3O4S/c1-18-20(17-32-12-3-4-13-32)14-24(25(34)31-16-19-8-10-23(11-9-19)38(2,36)37)26(35)33(18)22-7-5-6-21(15-22)27(28,29)30/h5-11,14-15H,3-4,12-13,16-17H2,1-2H3,(H,31,34)
InChIKeyDEXMYHCERJQYII-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.09
Rot. Bonds7

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

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 68881433) has the molecular formula C27H28F3N3O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID68881433
Molecular FormulaC27H28F3N3O4S
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(CN2CCCC2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N3O4S/c1-18-20(17-32-12-3-4-13-32)14-24(25(34)31-16-19-8-10-23(11-9-19)38(2,36)37)26(35)33(18)22-7-5-6-21(15-22)27(28,29)30/h5-11,14-15H,3-4,12-13,16-17H2,1-2H3,(H,31,34)
InChIKeyDEXMYHCERJQYII-UHFFFAOYSA-N
XLogP4.09
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.09
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-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 68881433) is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(CN2CCCC2)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-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is DEXMYHCERJQYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4S/c1-18-20(17-32-12-3-4-13-32)14-24(25(34)31-16-19-8-10-23(11-9-19)38(2,36)37)26(35)33(18)22-7-5-6-21(15-22)27(28,29)30/h5-11,14-15H,3-4,12-13,16-17H2,1-2H3,(H,31,34).
What are the key properties of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 4.09, 7 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-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 68881433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).