4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide

C24H22N6O3S — CID 138620531

IUPAC4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(-c3ccccc3)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C24H22N6O3S/c1-25-24(31)18-15-28-22(13-19(18)29-23-20(34(2,32)33)9-6-12-26-23)30-21-11-10-17(14-27-21)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,25,31)(H2,26,27,28,29,30)/i1D3
InChIKeyRCFWBOVAIFESAZ-FIBGUPNXSA-N
MW477.56 g/mol
LogP3.79
Rot. Bonds8

About 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide

4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 138620531) has the molecular formula C24H22N6O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID138620531
Molecular FormulaC24H22N6O3S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Name4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(-c3ccccc3)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C24H22N6O3S/c1-25-24(31)18-15-28-22(13-19(18)29-23-20(34(2,32)33)9-6-12-26-23)30-21-11-10-17(14-27-21)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,25,31)(H2,26,27,28,29,30)/i1D3
InChIKeyRCFWBOVAIFESAZ-FIBGUPNXSA-N
XLogP3.79
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 138620531) is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(-c3ccccc3)cn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is RCFWBOVAIFESAZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-25-24(31)18-15-28-22(13-19(18)29-23-20(34(2,32)33)9-6-12-26-23)30-21-11-10-17(14-27-21)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,25,31)(H2,26,27,28,29,30)/i1D3.
What are the key properties of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[(5-phenyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138620531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).