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

C32H26F3N5O4S — CID 126602749

IUPACN-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncc(-c5ccc(C(F)(F)F)cc5)n4n3)cc12
InChIInChI=1S/C32H26F3N5O4S/c1-18-5-7-20(8-6-18)30-29(31(41)36-2)23-15-22(25(16-27(23)44-30)39(3)45(4,42)43)24-13-14-28-37-17-26(40(28)38-24)19-9-11-21(12-10-19)32(33,34)35/h5-17H,1-4H3,(H,36,41)
InChIKeyDCBRWIYNFQZTBJ-UHFFFAOYSA-N
MW633.65 g/mol
LogP6.56
Rot. Bonds6

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

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide (PubChem CID 126602749) has the molecular formula C32H26F3N5O4S and a molecular weight of 633.65 g/mol. Its IUPAC name is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
PubChem CID126602749
Molecular FormulaC32H26F3N5O4S
Molecular Weight633.65 g/mol
Exact Mass633.17
IUPAC NameN-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncc(-c5ccc(C(F)(F)F)cc5)n4n3)cc12
InChIInChI=1S/C32H26F3N5O4S/c1-18-5-7-20(8-6-18)30-29(31(41)36-2)23-15-22(25(16-27(23)44-30)39(3)45(4,42)43)24-13-14-28-37-17-26(40(28)38-24)19-9-11-21(12-10-19)32(33,34)35/h5-17H,1-4H3,(H,36,41)
InChIKeyDCBRWIYNFQZTBJ-UHFFFAOYSA-N
XLogP6.56
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide (CID 126602749) is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncc(-c5ccc(C(F)(F)F)cc5)n4n3)cc12.
What is the InChIKey of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
The InChIKey is DCBRWIYNFQZTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O4S/c1-18-5-7-20(8-6-18)30-29(31(41)36-2)23-15-22(25(16-27(23)44-30)39(3)45(4,42)43)24-13-14-28-37-17-26(40(28)38-24)19-9-11-21(12-10-19)32(33,34)35/h5-17H,1-4H3,(H,36,41).
What are the key properties of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide?
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide has a molecular weight of 633.65 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126602749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).