6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H28F3N3O4S — CID 73296413

IUPAC6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCC(CC)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C26H28F3N3O4S/c1-5-20(6-2)32-15-22(25(34)31-13-19-10-11-21(14-30-19)37(4,35)36)24(33)23(16(32)3)17-8-7-9-18(12-17)26(27,28)29/h7-12,14-15,20H,5-6,13H2,1-4H3,(H,31,34)
InChIKeyFMHWYSUUIITJPM-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.93
Rot. Bonds8

About 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 73296413) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID73296413
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC Name6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCC(CC)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C26H28F3N3O4S/c1-5-20(6-2)32-15-22(25(34)31-13-19-10-11-21(14-30-19)37(4,35)36)24(33)23(16(32)3)17-8-7-9-18(12-17)26(27,28)29/h7-12,14-15,20H,5-6,13H2,1-4H3,(H,31,34)
InChIKeyFMHWYSUUIITJPM-UHFFFAOYSA-N
XLogP4.93
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 73296413) is 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CCC(CC)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is FMHWYSUUIITJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-5-20(6-2)32-15-22(25(34)31-13-19-10-11-21(14-30-19)37(4,35)36)24(33)23(16(32)3)17-8-7-9-18(12-17)26(27,28)29/h7-12,14-15,20H,5-6,13H2,1-4H3,(H,31,34).
What are the key properties of 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-1-pentan-3-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 73296413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).