5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide

C22H20F5N7OS — CID 167506775

IUPAC5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESCCSc1cc(-c2cnc(C3CC3)nn2)cnc1C(=O)Nc1cc(C(F)(F)C(F)(F)F)cnc1NC
InChIInChI=1S/C22H20F5N7OS/c1-3-36-16-6-12(15-10-31-18(34-33-15)11-4-5-11)8-29-17(16)20(35)32-14-7-13(9-30-19(14)28-2)21(23,24)22(25,26)27/h6-11H,3-5H2,1-2H3,(H,28,30)(H,32,35)
InChIKeyINPUCQQCDAVFNW-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.27
Rot. Bonds8

About 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide

5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 167506775) has the molecular formula C22H20F5N7OS and a molecular weight of 525.51 g/mol. Its IUPAC name is 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide
PubChem CID167506775
Molecular FormulaC22H20F5N7OS
Molecular Weight525.51 g/mol
Exact Mass525.14
IUPAC Name5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESCCSc1cc(-c2cnc(C3CC3)nn2)cnc1C(=O)Nc1cc(C(F)(F)C(F)(F)F)cnc1NC
InChIInChI=1S/C22H20F5N7OS/c1-3-36-16-6-12(15-10-31-18(34-33-15)11-4-5-11)8-29-17(16)20(35)32-14-7-13(9-30-19(14)28-2)21(23,24)22(25,26)27/h6-11H,3-5H2,1-2H3,(H,28,30)(H,32,35)
InChIKeyINPUCQQCDAVFNW-UHFFFAOYSA-N
XLogP5.27
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide (CID 167506775) is 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide is CCSc1cc(-c2cnc(C3CC3)nn2)cnc1C(=O)Nc1cc(C(F)(F)C(F)(F)F)cnc1NC.
What is the InChIKey of 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is INPUCQQCDAVFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N7OS/c1-3-36-16-6-12(15-10-31-18(34-33-15)11-4-5-11)8-29-17(16)20(35)32-14-7-13(9-30-19(14)28-2)21(23,24)22(25,26)27/h6-11H,3-5H2,1-2H3,(H,28,30)(H,32,35).
What are the key properties of 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide?
5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 167506775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).