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

C31H23F4N5O4S — CID 71295603

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-[4-(trifluoromethyl)phenyl]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(F)(F)F)cc5)n4n3)cc12
InChIInChI=1S/C31H23F4N5O4S/c1-36-30(41)28-22-14-21(24(39(2)45(3,42)43)15-26(22)44-29(28)18-6-10-20(32)11-7-18)23-12-13-27-37-16-25(40(27)38-23)17-4-8-19(9-5-17)31(33,34)35/h4-16H,1-3H3,(H,36,41)
InChIKeyUIXXBNBYADRZBJ-UHFFFAOYSA-N
MW637.62 g/mol
LogP6.39
Rot. Bonds6

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide (PubChem CID 71295603) has the molecular formula C31H23F4N5O4S and a molecular weight of 637.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
PubChem CID71295603
Molecular FormulaC31H23F4N5O4S
Molecular Weight637.62 g/mol
Exact Mass637.14
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-[4-(trifluoromethyl)phenyl]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(F)(F)F)cc5)n4n3)cc12
InChIInChI=1S/C31H23F4N5O4S/c1-36-30(41)28-22-14-21(24(39(2)45(3,42)43)15-26(22)44-29(28)18-6-10-20(32)11-7-18)23-12-13-27-37-16-25(40(27)38-23)17-4-8-19(9-5-17)31(33,34)35/h4-16H,1-3H3,(H,36,41)
InChIKeyUIXXBNBYADRZBJ-UHFFFAOYSA-N
XLogP6.39
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 56.39
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide (CID 71295603) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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(F)(F)F)cc5)n4n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The InChIKey is UIXXBNBYADRZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4N5O4S/c1-36-30(41)28-22-14-21(24(39(2)45(3,42)43)15-26(22)44-29(28)18-6-10-20(32)11-7-18)23-12-13-27-37-16-25(40(27)38-23)17-4-8-19(9-5-17)31(33,34)35/h4-16H,1-3H3,(H,36,41).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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 6.39, 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-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71295603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).