4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline

C35H24F6N10O4S2 — CID 129100120

IUPAC4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline
SMILESCn1c(-c2ncc3ccccc3c2S(=O)(=O)CCCn2c(-c3ncc4ccccc4c3S(C)(=O)=O)nc3cc(C(F)(F)F)nnc32)nc2cc(C(F)(F)F)nnc21
InChIInChI=1S/C35H24F6N10O4S2/c1-50-30-22(14-24(46-48-30)34(36,37)38)44-32(50)27-29(21-11-6-4-9-19(21)17-43-27)57(54,55)13-7-12-51-31-23(15-25(47-49-31)35(39,40)41)45-33(51)26-28(56(2,52)53)20-10-5-3-8-18(20)16-42-26/h3-6,8-11,14-17H,7,12-13H2,1-2H3
InChIKeyBUNCMLGCULHBIH-UHFFFAOYSA-N
MW826.76 g/mol
LogP6.24
Rot. Bonds8

About 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline

4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline (PubChem CID 129100120) has the molecular formula C35H24F6N10O4S2 and a molecular weight of 826.76 g/mol. Its IUPAC name is 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline.

Molecular Properties

Compound Name4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline
PubChem CID129100120
Molecular FormulaC35H24F6N10O4S2
Molecular Weight826.76 g/mol
Exact Mass826.13
IUPAC Name4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline
SMILESCn1c(-c2ncc3ccccc3c2S(=O)(=O)CCCn2c(-c3ncc4ccccc4c3S(C)(=O)=O)nc3cc(C(F)(F)F)nnc32)nc2cc(C(F)(F)F)nnc21
InChIInChI=1S/C35H24F6N10O4S2/c1-50-30-22(14-24(46-48-30)34(36,37)38)44-32(50)27-29(21-11-6-4-9-19(21)17-43-27)57(54,55)13-7-12-51-31-23(15-25(47-49-31)35(39,40)41)45-33(51)26-28(56(2,52)53)20-10-5-3-8-18(20)16-42-26/h3-6,8-11,14-17H,7,12-13H2,1-2H3
InChIKeyBUNCMLGCULHBIH-UHFFFAOYSA-N
XLogP6.24
TPSA181.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.76
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline?
The IUPAC name of 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline (CID 129100120) is 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline.
What is the SMILES notation for 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline?
The canonical SMILES for 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline is Cn1c(-c2ncc3ccccc3c2S(=O)(=O)CCCn2c(-c3ncc4ccccc4c3S(C)(=O)=O)nc3cc(C(F)(F)F)nnc32)nc2cc(C(F)(F)F)nnc21.
What is the InChIKey of 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline?
The InChIKey is BUNCMLGCULHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F6N10O4S2/c1-50-30-22(14-24(46-48-30)34(36,37)38)44-32(50)27-29(21-11-6-4-9-19(21)17-43-27)57(54,55)13-7-12-51-31-23(15-25(47-49-31)35(39,40)41)45-33(51)26-28(56(2,52)53)20-10-5-3-8-18(20)16-42-26/h3-6,8-11,14-17H,7,12-13H2,1-2H3.
What are the key properties of 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline?
4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline has a molecular weight of 826.76 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline is sourced from PubChem (CID 129100120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).