2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C20H23F3N4O3S — CID 146525896

IUPAC2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1
InChIInChI=1S/C20H23F3N4O3S/c1-2-31(29,30)17-12-15(7-8-24-17)26-19(28)16-11-14(20(21,22)23)13-25-18(16)27-9-5-3-4-6-10-27/h7-8,11-13H,2-6,9-10H2,1H3,(H,24,26,28)
InChIKeyQLRXXJGZVXKLIC-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.92
Rot. Bonds5

About 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525896) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525896
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1
InChIInChI=1S/C20H23F3N4O3S/c1-2-31(29,30)17-12-15(7-8-24-17)26-19(28)16-11-14(20(21,22)23)13-25-18(16)27-9-5-3-4-6-10-27/h7-8,11-13H,2-6,9-10H2,1H3,(H,24,26,28)
InChIKeyQLRXXJGZVXKLIC-UHFFFAOYSA-N
XLogP3.92
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525896) is 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CCS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QLRXXJGZVXKLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-2-31(29,30)17-12-15(7-8-24-17)26-19(28)16-11-14(20(21,22)23)13-25-18(16)27-9-5-3-4-6-10-27/h7-8,11-13H,2-6,9-10H2,1H3,(H,24,26,28).
What are the key properties of 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).