6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide

C31H23F4N5O4S — CID 118341041

IUPAC6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
InChIInChI=1S/C31H23F4N5O4S/c1-3-45(42,43)39-24-15-26-22(28(30(41)36-2)29(44-26)18-6-10-20(32)11-7-18)14-21(24)23-12-13-27-37-16-25(40(27)38-23)17-4-8-19(9-5-17)31(33,34)35/h4-16,39H,3H2,1-2H3,(H,36,41)
InChIKeyFSWOZARPBUQFEO-UHFFFAOYSA-N
MW637.62 g/mol
LogP6.76
Rot. Bonds7

About 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide (PubChem CID 118341041) has the molecular formula C31H23F4N5O4S and a molecular weight of 637.62 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
PubChem CID118341041
Molecular FormulaC31H23F4N5O4S
Molecular Weight637.62 g/mol
Exact Mass637.14
IUPAC Name6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
InChIInChI=1S/C31H23F4N5O4S/c1-3-45(42,43)39-24-15-26-22(28(30(41)36-2)29(44-26)18-6-10-20(32)11-7-18)14-21(24)23-12-13-27-37-16-25(40(27)38-23)17-4-8-19(9-5-17)31(33,34)35/h4-16,39H,3H2,1-2H3,(H,36,41)
InChIKeyFSWOZARPBUQFEO-UHFFFAOYSA-N
XLogP6.76
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide (CID 118341041) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1.
What is the InChIKey of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The InChIKey is FSWOZARPBUQFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4N5O4S/c1-3-45(42,43)39-24-15-26-22(28(30(41)36-2)29(44-26)18-6-10-20(32)11-7-18)14-21(24)23-12-13-27-37-16-25(40(27)38-23)17-4-8-19(9-5-17)31(33,34)35/h4-16,39H,3H2,1-2H3,(H,36,41).
What are the key properties of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide has a molecular weight of 637.62 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118341041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).