N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

C22H19F3N4O2S — CID 11317129

IUPACN-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C22H19F3N4O2S/c1-13-8-14(2)10-16(9-13)28-19(30)17-4-3-6-27-20(17)32-12-15-5-7-26-18(11-15)29-21(31)22(23,24)25/h3-11H,12H2,1-2H3,(H,28,30)(H,26,29,31)
InChIKeySTAILXYMXIITHJ-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.14
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 11317129) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID11317129
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC NameN-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C22H19F3N4O2S/c1-13-8-14(2)10-16(9-13)28-19(30)17-4-3-6-27-20(17)32-12-15-5-7-26-18(11-15)29-21(31)22(23,24)25/h3-11H,12H2,1-2H3,(H,28,30)(H,26,29,31)
InChIKeySTAILXYMXIITHJ-UHFFFAOYSA-N
XLogP5.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 11317129) is N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)C(F)(F)F)c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is STAILXYMXIITHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c1-13-8-14(2)10-16(9-13)28-19(30)17-4-3-6-27-20(17)32-12-15-5-7-26-18(11-15)29-21(31)22(23,24)25/h3-11H,12H2,1-2H3,(H,28,30)(H,26,29,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 11317129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).