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

C19H20F5N7O3S — CID 142465392

IUPAC1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea
SMILESCCS(=O)(=O)c1ccc(N(C)C(=O)N(C)C)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H20F5N7O3S/c1-6-35(33,34)11-7-8-13(30(4)17(32)29(2)3)26-14(11)16-25-10-9-12(18(20,21)19(22,23)24)27-28-15(10)31(16)5/h7-9H,6H2,1-5H3
InChIKeyDHSPQAGIYDBGII-UHFFFAOYSA-N
MW521.47 g/mol
LogP2.99
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]-1,3,3-trimethylurea

1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea (PubChem CID 142465392) has the molecular formula C19H20F5N7O3S and a molecular weight of 521.47 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]-1,3,3-trimethylurea.

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]-1,3,3-trimethylurea
PubChem CID142465392
Molecular FormulaC19H20F5N7O3S
Molecular Weight521.47 g/mol
Exact Mass521.13
IUPAC Name1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea
SMILESCCS(=O)(=O)c1ccc(N(C)C(=O)N(C)C)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H20F5N7O3S/c1-6-35(33,34)11-7-8-13(30(4)17(32)29(2)3)26-14(11)16-25-10-9-12(18(20,21)19(22,23)24)27-28-15(10)31(16)5/h7-9H,6H2,1-5H3
InChIKeyDHSPQAGIYDBGII-UHFFFAOYSA-N
XLogP2.99
TPSA114.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
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]-1,3,3-trimethylurea?
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]-1,3,3-trimethylurea (CID 142465392) is 1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea.
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]-1,3,3-trimethylurea?
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]-1,3,3-trimethylurea is CCS(=O)(=O)c1ccc(N(C)C(=O)N(C)C)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]-1,3,3-trimethylurea?
The InChIKey is DHSPQAGIYDBGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5N7O3S/c1-6-35(33,34)11-7-8-13(30(4)17(32)29(2)3)26-14(11)16-25-10-9-12(18(20,21)19(22,23)24)27-28-15(10)31(16)5/h7-9H,6H2,1-5H3.
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]-1,3,3-trimethylurea?
1-[5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-1,3,3-trimethylurea has a molecular weight of 521.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 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]-1,3,3-trimethylurea is sourced from PubChem (CID 142465392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).