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

C22H20F3N3O6S2 — CID 11847999

IUPAC6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(C)(=O)=O)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O6S2/c1-13-19(36(3,33)34)10-18(20(29)27-11-15-7-8-17(12-26-15)35(2,31)32)21(30)28(13)16-6-4-5-14(9-16)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,27,29)
InChIKeyUBWGDMLOYATERU-UHFFFAOYSA-N
MW543.55 g/mol
LogP2.30
Rot. Bonds6

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

6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11847999) has the molecular formula C22H20F3N3O6S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11847999
Molecular FormulaC22H20F3N3O6S2
Molecular Weight543.55 g/mol
Exact Mass543.07
IUPAC Name6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(C)(=O)=O)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O6S2/c1-13-19(36(3,33)34)10-18(20(29)27-11-15-7-8-17(12-26-15)35(2,31)32)21(30)28(13)16-6-4-5-14(9-16)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,27,29)
InChIKeyUBWGDMLOYATERU-UHFFFAOYSA-N
XLogP2.30
TPSA132.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11847999) is 6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(S(C)(=O)=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-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is UBWGDMLOYATERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O6S2/c1-13-19(36(3,33)34)10-18(20(29)27-11-15-7-8-17(12-26-15)35(2,31)32)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-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-methylsulfonyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11847999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).