N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C22H17F3N6O3S — CID 171501252

IUPACN-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2ncc(N)nc2c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H17F3N6O3S/c1-35(33,34)20-17(3-2-8-27-20)31(21(32)14-5-7-18(29-10-14)22(23,24)25)12-13-4-6-15-16(9-13)30-19(26)11-28-15/h2-11H,12H2,1H3,(H2,26,30)
InChIKeyFYZKXUOVUXMYPT-UHFFFAOYSA-N
MW502.48 g/mol
LogP3.27
Rot. Bonds5

About N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171501252) has the molecular formula C22H17F3N6O3S and a molecular weight of 502.48 g/mol. Its IUPAC name is N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID171501252
Molecular FormulaC22H17F3N6O3S
Molecular Weight502.48 g/mol
Exact Mass502.10
IUPAC NameN-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2ncc(N)nc2c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H17F3N6O3S/c1-35(33,34)20-17(3-2-8-27-20)31(21(32)14-5-7-18(29-10-14)22(23,24)25)12-13-4-6-15-16(9-13)30-19(26)11-28-15/h2-11H,12H2,1H3,(H2,26,30)
InChIKeyFYZKXUOVUXMYPT-UHFFFAOYSA-N
XLogP3.27
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 171501252) is N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2ncc(N)nc2c1)C(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is FYZKXUOVUXMYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3S/c1-35(33,34)20-17(3-2-8-27-20)31(21(32)14-5-7-18(29-10-14)22(23,24)25)12-13-4-6-15-16(9-13)30-19(26)11-28-15/h2-11H,12H2,1H3,(H2,26,30).
What are the key properties of N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 502.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminoquinoxalin-6-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).