2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide

C31H26FN5O4S — CID 118346175

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncc(-c5ccc(C)cc5)n4n3)cc12
InChIInChI=1S/C31H26FN5O4S/c1-18-5-7-19(8-6-18)26-17-34-28-14-13-24(35-37(26)28)22-15-23-27(16-25(22)36(3)42(4,39)40)41-30(29(23)31(38)33-2)20-9-11-21(32)12-10-20/h5-17H,1-4H3,(H,33,38)
InChIKeyWBBMCENEUZXHBT-UHFFFAOYSA-N
MW583.65 g/mol
LogP5.68
Rot. Bonds6

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide (PubChem CID 118346175) has the molecular formula C31H26FN5O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
PubChem CID118346175
Molecular FormulaC31H26FN5O4S
Molecular Weight583.65 g/mol
Exact Mass583.17
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncc(-c5ccc(C)cc5)n4n3)cc12
InChIInChI=1S/C31H26FN5O4S/c1-18-5-7-19(8-6-18)26-17-34-28-14-13-24(35-37(26)28)22-15-23-27(16-25(22)36(3)42(4,39)40)41-30(29(23)31(38)33-2)20-9-11-21(32)12-10-20/h5-17H,1-4H3,(H,33,38)
InChIKeyWBBMCENEUZXHBT-UHFFFAOYSA-N
XLogP5.68
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide (CID 118346175) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncc(-c5ccc(C)cc5)n4n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The InChIKey is WBBMCENEUZXHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4S/c1-18-5-7-19(8-6-18)26-17-34-28-14-13-24(35-37(26)28)22-15-23-27(16-25(22)36(3)42(4,39)40)41-30(29(23)31(38)33-2)20-9-11-21(32)12-10-20/h5-17H,1-4H3,(H,33,38).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(4-methylphenyl)imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118346175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).