1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea

C17H16F5N7O3S — CID 142465382

IUPAC1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea
SMILESCCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H16F5N7O3S/c1-4-33(31,32)9-5-6-11(26-15(30)23-2)25-12(9)14-24-8-7-10(16(18,19)17(20,21)22)27-28-13(8)29(14)3/h5-7H,4H2,1-3H3,(H2,23,25,26,30)
InChIKeyGAEPNHXGJUXGFY-UHFFFAOYSA-N
MW493.42 g/mol
LogP2.62
Rot. Bonds5

About 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea

1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea (PubChem CID 142465382) has the molecular formula C17H16F5N7O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea
PubChem CID142465382
Molecular FormulaC17H16F5N7O3S
Molecular Weight493.42 g/mol
Exact Mass493.10
IUPAC Name1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea
SMILESCCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H16F5N7O3S/c1-4-33(31,32)9-5-6-11(26-15(30)23-2)25-12(9)14-24-8-7-10(16(18,19)17(20,21)22)27-28-13(8)29(14)3/h5-7H,4H2,1-3H3,(H2,23,25,26,30)
InChIKeyGAEPNHXGJUXGFY-UHFFFAOYSA-N
XLogP2.62
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea (CID 142465382) is 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea is CCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.
What is the InChIKey of 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea?
The InChIKey is GAEPNHXGJUXGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N7O3S/c1-4-33(31,32)9-5-6-11(26-15(30)23-2)25-12(9)14-24-8-7-10(16(18,19)17(20,21)22)27-28-13(8)29(14)3/h5-7H,4H2,1-3H3,(H2,23,25,26,30).
What are the key properties of 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea?
1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea has a molecular weight of 493.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 142465382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).