5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide

C18H19F3N6O3S — CID 142414434

IUPAC5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1C(=O)Nc1cc(C(F)(F)F)nnc1NC
InChIInChI=1S/C18H19F3N6O3S/c1-5-31(29,30)12-6-10(17(2,3)9-22)8-24-14(12)16(28)25-11-7-13(18(19,20)21)26-27-15(11)23-4/h6-8H,5H2,1-4H3,(H,23,27)(H,25,26,28)
InChIKeyCAELNERZPRZVCG-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.78
Rot. Bonds6

About 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide

5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide (PubChem CID 142414434) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide
PubChem CID142414434
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1C(=O)Nc1cc(C(F)(F)F)nnc1NC
InChIInChI=1S/C18H19F3N6O3S/c1-5-31(29,30)12-6-10(17(2,3)9-22)8-24-14(12)16(28)25-11-7-13(18(19,20)21)26-27-15(11)23-4/h6-8H,5H2,1-4H3,(H,23,27)(H,25,26,28)
InChIKeyCAELNERZPRZVCG-UHFFFAOYSA-N
XLogP2.78
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide (CID 142414434) is 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide is CCS(=O)(=O)c1cc(C(C)(C)C#N)cnc1C(=O)Nc1cc(C(F)(F)F)nnc1NC.
What is the InChIKey of 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide?
The InChIKey is CAELNERZPRZVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3S/c1-5-31(29,30)12-6-10(17(2,3)9-22)8-24-14(12)16(28)25-11-7-13(18(19,20)21)26-27-15(11)23-4/h6-8H,5H2,1-4H3,(H,23,27)(H,25,26,28).
What are the key properties of 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide?
5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 142414434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).