3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide

C17H16F3N7O3S — CID 135227663

IUPAC3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1C(=O)Nc1cc(C(F)(F)F)cnc1NC
InChIInChI=1S/C17H16F3N7O3S/c1-3-31(29,30)12-4-5-13(27-9-22-8-24-27)26-14(12)16(28)25-11-6-10(17(18,19)20)7-23-15(11)21-2/h4-9H,3H2,1-2H3,(H,21,23)(H,25,28)
InChIKeyQEGJNBQMFDPHJR-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.16
Rot. Bonds6

About 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide

3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide (PubChem CID 135227663) has the molecular formula C17H16F3N7O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide
PubChem CID135227663
Molecular FormulaC17H16F3N7O3S
Molecular Weight455.42 g/mol
Exact Mass455.10
IUPAC Name3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1C(=O)Nc1cc(C(F)(F)F)cnc1NC
InChIInChI=1S/C17H16F3N7O3S/c1-3-31(29,30)12-4-5-13(27-9-22-8-24-27)26-14(12)16(28)25-11-6-10(17(18,19)20)7-23-15(11)21-2/h4-9H,3H2,1-2H3,(H,21,23)(H,25,28)
InChIKeyQEGJNBQMFDPHJR-UHFFFAOYSA-N
XLogP2.16
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide (CID 135227663) is 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide is CCS(=O)(=O)c1ccc(-n2cncn2)nc1C(=O)Nc1cc(C(F)(F)F)cnc1NC.
What is the InChIKey of 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide?
The InChIKey is QEGJNBQMFDPHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O3S/c1-3-31(29,30)12-4-5-13(27-9-22-8-24-27)26-14(12)16(28)25-11-6-10(17(18,19)20)7-23-15(11)21-2/h4-9H,3H2,1-2H3,(H,21,23)(H,25,28).
What are the key properties of 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide?
3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide has a molecular weight of 455.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 135227663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).