N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide

C18H17F5N6O3S — CID 142465426

IUPACN-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(S(=O)(=O)CC)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C18H17F5N6O3S/c1-4-24-16(30)9-6-7-11(33(31,32)5-2)13(25-9)15-26-10-8-12(17(19,20)18(21,22)23)27-28-14(10)29(15)3/h6-8H,4-5H2,1-3H3,(H,24,30)
InChIKeyMIXLGQRTCCVXOG-UHFFFAOYSA-N
MW492.43 g/mol
LogP2.62
Rot. Bonds6

About N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide

N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide (PubChem CID 142465426) has the molecular formula C18H17F5N6O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
PubChem CID142465426
Molecular FormulaC18H17F5N6O3S
Molecular Weight492.43 g/mol
Exact Mass492.10
IUPAC NameN-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(S(=O)(=O)CC)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C18H17F5N6O3S/c1-4-24-16(30)9-6-7-11(33(31,32)5-2)13(25-9)15-26-10-8-12(17(19,20)18(21,22)23)27-28-14(10)29(15)3/h6-8H,4-5H2,1-3H3,(H,24,30)
InChIKeyMIXLGQRTCCVXOG-UHFFFAOYSA-N
XLogP2.62
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide (CID 142465426) is N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide is CCNC(=O)c1ccc(S(=O)(=O)CC)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1.
What is the InChIKey of N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The InChIKey is MIXLGQRTCCVXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6O3S/c1-4-24-16(30)9-6-7-11(33(31,32)5-2)13(25-9)15-26-10-8-12(17(19,20)18(21,22)23)27-28-14(10)29(15)3/h6-8H,4-5H2,1-3H3,(H,24,30).
What are the key properties of N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide has a molecular weight of 492.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 142465426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).