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

C16H14F5N7O3S — CID 142465400

IUPAC1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea
SMILESCNC(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C16H14F5N7O3S/c1-22-14(29)25-10-5-4-8(32(3,30)31)11(24-10)13-23-7-6-9(15(17,18)16(19,20)21)26-27-12(7)28(13)2/h4-6H,1-3H3,(H2,22,24,25,29)
InChIKeyVVNHOIIMTQOWFG-UHFFFAOYSA-N
MW479.39 g/mol
LogP2.23
Rot. Bonds4

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

1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea (PubChem CID 142465400) has the molecular formula C16H14F5N7O3S and a molecular weight of 479.39 g/mol. Its IUPAC name is 1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea.

Molecular Properties

Compound Name1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea
PubChem CID142465400
Molecular FormulaC16H14F5N7O3S
Molecular Weight479.39 g/mol
Exact Mass479.08
IUPAC Name1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea
SMILESCNC(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1
InChIInChI=1S/C16H14F5N7O3S/c1-22-14(29)25-10-5-4-8(32(3,30)31)11(24-10)13-23-7-6-9(15(17,18)16(19,20)21)26-27-12(7)28(13)2/h4-6H,1-3H3,(H2,22,24,25,29)
InChIKeyVVNHOIIMTQOWFG-UHFFFAOYSA-N
XLogP2.23
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 52.23
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-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea?
The IUPAC name of 1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea (CID 142465400) is 1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea.
What is the SMILES notation for 1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea?
The canonical SMILES for 1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea is CNC(=O)Nc1ccc(S(C)(=O)=O)c(-c2nc3cc(C(F)(F)C(F)(F)F)nnc3n2C)n1.
What is the InChIKey of 1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea?
The InChIKey is VVNHOIIMTQOWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N7O3S/c1-22-14(29)25-10-5-4-8(32(3,30)31)11(24-10)13-23-7-6-9(15(17,18)16(19,20)21)26-27-12(7)28(13)2/h4-6H,1-3H3,(H2,22,24,25,29).
What are the key properties of 1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea?
1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea has a molecular weight of 479.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-5-methylsulfonyl-2-pyridinyl]urea is sourced from PubChem (CID 142465400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).