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

C22H20F3N3O5S2 — CID 11847744

IUPAC6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(C)=O)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O5S2/c1-13-19(34(2)31)10-18(20(29)27-11-15-7-8-17(12-26-15)35(3,32)33)21(30)28(13)16-6-4-5-14(9-16)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,27,29)
InChIKeyQEMUHBARTAOSEA-UHFFFAOYSA-N
MW527.55 g/mol
LogP2.63
Rot. Bonds6

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

6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11847744) has the molecular formula C22H20F3N3O5S2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11847744
Molecular FormulaC22H20F3N3O5S2
Molecular Weight527.55 g/mol
Exact Mass527.08
IUPAC Name6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(C)=O)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O5S2/c1-13-19(34(2)31)10-18(20(29)27-11-15-7-8-17(12-26-15)35(3,32)33)21(30)28(13)16-6-4-5-14(9-16)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,27,29)
InChIKeyQEMUHBARTAOSEA-UHFFFAOYSA-N
XLogP2.63
TPSA115.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11847744) is 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(S(C)=O)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is QEMUHBARTAOSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S2/c1-13-19(34(2)31)10-18(20(29)27-11-15-7-8-17(12-26-15)35(3,32)33)21(30)28(13)16-6-4-5-14(9-16)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,27,29).
What are the key properties of 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-methylsulfinyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11847744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).