3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide

C17H13F6N7O3S — CID 171058671

About 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide

3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 171058671) has the molecular formula C17H13F6N7O3S and a molecular weight of 509.39 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 171058671
• Molecular Formula: C17H13F6N7O3S
• Molecular Weight: 509.39 g/mol
• Exact Mass: 509.07
• IUPAC Name: 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide
• SMILES: CCS(=O)(=O)c1cc(Cn2nnc(C(F)(F)F)n2)cnc1C(=O)Nc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C17H13F6N7O3S/c1-2-34(32,33)11-5-9(8-30-28-15(27-29-30)17(21,22)23)6-25-13(11)14(31)26-12-4-3-10(7-24-12)16(18,19)20/h3-7H,2,8H2,1H3,(H,24,26,31)
• InChIKey: LFATYDVPWSUZLQ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 132.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide (CID 171058671) is 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide is CCS(=O)(=O)c1cc(Cn2nnc(C(F)(F)F)n2)cnc1C(=O)Nc1ccc(C(F)(F)F)cn1.

What is the InChIKey of 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide?

The InChIKey is LFATYDVPWSUZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N7O3S/c1-2-34(32,33)11-5-9(8-30-28-15(27-29-30)17(21,22)23)6-25-13(11)14(31)26-12-4-3-10(7-24-12)16(18,19)20/h3-7H,2,8H2,1H3,(H,24,26,31).

What are the key properties of 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide?

3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 509.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 171058671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).