5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C28H25F3N4O4S — CID 11534280

IUPAC5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)NCCCN2CCCC2=O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N4O4S/c1-18-24(40(39)22-10-8-19(17-32)9-11-22)16-23(26(37)33-12-4-14-34-13-3-7-25(34)36)27(38)35(18)21-6-2-5-20(15-21)28(29,30)31/h2,5-6,8-11,15-16H,3-4,7,12-14H2,1H3,(H,33,37)
InChIKeyYDYDOJWRRZKZGN-UHFFFAOYSA-N
MW570.59 g/mol
LogP3.95
Rot. Bonds8

About 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11534280) has the molecular formula C28H25F3N4O4S and a molecular weight of 570.59 g/mol. Its IUPAC name is 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11534280
Molecular FormulaC28H25F3N4O4S
Molecular Weight570.59 g/mol
Exact Mass570.15
IUPAC Name5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)NCCCN2CCCC2=O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N4O4S/c1-18-24(40(39)22-10-8-19(17-32)9-11-22)16-23(26(37)33-12-4-14-34-13-3-7-25(34)36)27(38)35(18)21-6-2-5-20(15-21)28(29,30)31/h2,5-6,8-11,15-16H,3-4,7,12-14H2,1H3,(H,33,37)
InChIKeyYDYDOJWRRZKZGN-UHFFFAOYSA-N
XLogP3.95
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11534280) is 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)NCCCN2CCCC2=O)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is YDYDOJWRRZKZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4S/c1-18-24(40(39)22-10-8-19(17-32)9-11-22)16-23(26(37)33-12-4-14-34-13-3-7-25(34)36)27(38)35(18)21-6-2-5-20(15-21)28(29,30)31/h2,5-6,8-11,15-16H,3-4,7,12-14H2,1H3,(H,33,37).
What are the key properties of 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 570.59 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11534280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).